1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid

C16H13NO3 — CID 56604541

IUPAC1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(-c3cccc(CO)c3)c2c1
InChIInChI=1S/C16H13NO3/c18-10-11-2-1-3-14(8-11)17-7-6-12-4-5-13(16(19)20)9-15(12)17/h1-9,18H,10H2,(H,19,20)
InChIKeyVJRWBKDMIAAELN-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.82
Rot. Bonds3

About 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid

1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid (PubChem CID 56604541) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid
PubChem CID56604541
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(-c3cccc(CO)c3)c2c1
InChIInChI=1S/C16H13NO3/c18-10-11-2-1-3-14(8-11)17-7-6-12-4-5-13(16(19)20)9-15(12)17/h1-9,18H,10H2,(H,19,20)
InChIKeyVJRWBKDMIAAELN-UHFFFAOYSA-N
XLogP2.82
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid (CID 56604541) is 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid is O=C(O)c1ccc2ccn(-c3cccc(CO)c3)c2c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid?
The InChIKey is VJRWBKDMIAAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-10-11-2-1-3-14(8-11)17-7-6-12-4-5-13(16(19)20)9-15(12)17/h1-9,18H,10H2,(H,19,20).
What are the key properties of 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid?
1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 56604541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).