6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid

C16H12ClNO2 — CID 86698689

IUPAC6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
SMILESCc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-9-2-4-10(5-3-9)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17/h2-8,18H,1H3,(H,19,20)
InChIKeyBQFWDAVPQQQIJA-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.49
Rot. Bonds2

About 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid

6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid (PubChem CID 86698689) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
PubChem CID86698689
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid
SMILESCc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-9-2-4-10(5-3-9)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17/h2-8,18H,1H3,(H,19,20)
InChIKeyBQFWDAVPQQQIJA-UHFFFAOYSA-N
XLogP4.49
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid (CID 86698689) is 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid is Cc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1.
What is the InChIKey of 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
The InChIKey is BQFWDAVPQQQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-9-2-4-10(5-3-9)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17/h2-8,18H,1H3,(H,19,20).
What are the key properties of 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid?
6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(4-methylphenyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).