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CAS 1256584-78-7

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Also known as: 1256584-78-7, 6-cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1h-indole-3-carboxylic acid, 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1h-indole-3-carboxylic acid, Schembl898597, Amy3287, Dtxsid601109770

Molecular Formula

C₃₀H₃₆N₄O₃

Molecular Weight

500.6 g/mol

InChI Key

FNWCKBDSBRNQIL-UHFFFAOYSA-N

1 2D Structure

CAS 1256584-78-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C30H36N4O3/c1-4-21-6-7-22(18-26(21)34-11-9-23(10-12-34)33-13-15-37-16-14-33)30(2,3)28-27(29(35)36)24-8-5-20(19-31)17-25(24)32-28/h5-8,17-18,23,32H,4,9-16H2,1-3H3,(H,35,36)

2.1.3 InChI Key

FNWCKBDSBRNQIL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)O)N4CCC(CC4)N5CCOCC5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1256584-78-7

2. 6-cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1h-indole-3-carboxylic Acid

3. 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1h-indole-3-carboxylic Acid

4. Schembl898597

5. Amy3287

6. Dtxsid601109770

7. Ac-30653

8. Db-108083

9. N17047

10. 6-cyano-2-(2-(4-ethyl-3-(4-morpholin-4-yl-piperidin-1-yl)phenyl)propan-2-yl)-1h-indole-3-carboxylic Acid

11. 6-cyano-2-[2-[4-ethyl-3-(4-morpholinopiperidine-1-yl)phenyl]propane-2-yl]-1h-indole-3-carboxylic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₆N₄O₃
Molecular Weight	500.6 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	500.27874102 g/mol
Monoisotopic Mass	500.27874102 g/mol
Topological Polar Surface Area	92.6 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	841
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1