6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid

C16H12ClNO3 — CID 86698571

IUPAC6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CO)cc3)cc12
InChIInChI=1S/C16H12ClNO3/c17-14-6-15-12(13(7-18-15)16(20)21)5-11(14)10-3-1-9(8-19)2-4-10/h1-7,18-19H,8H2,(H,20,21)
InChIKeyNOGWJYQSYBAMTO-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.68
Rot. Bonds3

About 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698571) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID86698571
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CO)cc3)cc12
InChIInChI=1S/C16H12ClNO3/c17-14-6-15-12(13(7-18-15)16(20)21)5-11(14)10-3-1-9(8-19)2-4-10/h1-7,18-19H,8H2,(H,20,21)
InChIKeyNOGWJYQSYBAMTO-UHFFFAOYSA-N
XLogP3.68
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid (CID 86698571) is 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CO)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is NOGWJYQSYBAMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-14-6-15-12(13(7-18-15)16(20)21)5-11(14)10-3-1-9(8-19)2-4-10/h1-7,18-19H,8H2,(H,20,21).
What are the key properties of 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(hydroxymethyl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).