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

C17H14ClNO4 — CID 86698667

IUPAC6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1OC
InChIInChI=1S/C17H14ClNO4/c1-22-15-4-3-9(5-16(15)23-2)10-6-11-12(17(20)21)8-19-14(11)7-13(10)18/h3-8,19H,1-2H3,(H,20,21)
InChIKeyNKWXFQYOHBYQEJ-UHFFFAOYSA-N
MW331.76 g/mol
LogP4.20
Rot. Bonds4

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

6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid (PubChem CID 86698667) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid
PubChem CID86698667
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1OC
InChIInChI=1S/C17H14ClNO4/c1-22-15-4-3-9(5-16(15)23-2)10-6-11-12(17(20)21)8-19-14(11)7-13(10)18/h3-8,19H,1-2H3,(H,20,21)
InChIKeyNKWXFQYOHBYQEJ-UHFFFAOYSA-N
XLogP4.20
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid (CID 86698667) is 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid is COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1OC.
What is the InChIKey of 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid?
The InChIKey is NKWXFQYOHBYQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-22-15-4-3-9(5-16(15)23-2)10-6-11-12(17(20)21)8-19-14(11)7-13(10)18/h3-8,19H,1-2H3,(H,20,21).
What are the key properties of 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid?
6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid has a molecular weight of 331.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(3,4-dimethoxyphenyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).