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Chemistry

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Also known as: 123334-15-6, 1h-indol-3-ylmethanol hydrate, 1h-indol-3-ylmethanol;hydrate, (1h-indol-3-yl)methanol hydrate, (1h-indol-3-yl)methanol xhydrate, 1216609-93-6

Molecular Formula

C₉H₁₁NO₂

Molecular Weight

165.19 g/mol

InChI Key

OMEVEHLSJRKSEF-UHFFFAOYSA-N

1 2D Structure

Indole-3-carbinol hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1H-indol-3-ylmethanol;hydrate

2.1.2 InChI

InChI=1S/C9H9NO.H2O/c11-6-7-5-10-9-4-2-1-3-8(7)9;/h1-5,10-11H,6H2;1H2

2.1.3 InChI Key

OMEVEHLSJRKSEF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CN2)CO.O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 123334-15-6

2. 1h-indol-3-ylmethanol Hydrate

3. 1h-indol-3-ylmethanol;hydrate

4. (1h-indol-3-yl)methanol Hydrate

5. (1h-indol-3-yl)methanol Xhydrate

6. 1216609-93-6

7. Indole-3-carbinolhydrate

8. Schembl63995

9. 1h-indol-3-ylmethanol,hydrate

10. Dtxsid50153979

11. Indole-3-carbinol Hydrate, Aldrichcpr

12. I-0100

13. A805057

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁NO₂
Molecular Weight	165.19 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	165.078978594 g/mol
Monoisotopic Mass	165.078978594 g/mol
Topological Polar Surface Area	37 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	138
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	2