4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid

C17H14ClNO4 — CID 140972332

IUPAC4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(Cl)cc(Oc3ccc(CO)cc3)cc21
InChIInChI=1S/C17H14ClNO4/c1-19-15-7-12(23-11-4-2-10(9-20)3-5-11)6-14(18)13(15)8-16(19)17(21)22/h2-8,20H,9H2,1H3,(H,21,22)
InChIKeyWDLYIQAMLCHJLO-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.81
Rot. Bonds4

About 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid

4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid (PubChem CID 140972332) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid
PubChem CID140972332
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(Cl)cc(Oc3ccc(CO)cc3)cc21
InChIInChI=1S/C17H14ClNO4/c1-19-15-7-12(23-11-4-2-10(9-20)3-5-11)6-14(18)13(15)8-16(19)17(21)22/h2-8,20H,9H2,1H3,(H,21,22)
InChIKeyWDLYIQAMLCHJLO-UHFFFAOYSA-N
XLogP3.81
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
CID 142454192
4-chloro-1-methyl-6-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177063838
7-methoxy-1-methyl-4-oxoquinoline-2-carboxylic acid
CID 82243051
1-methyl-4-oxo-6-phenoxyquinoline-2-carboxylic acid
CID 82251488
3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride
CID 102596241
ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate
CID 21194137
4,5-dichloro-6-methoxy-1-methylindole-2-carboxylic acid
CID 130408616
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid
CID 23073140
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid
CID 175352139
2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid
CID 66573806

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid?
The IUPAC name of 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid (CID 140972332) is 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2c(Cl)cc(Oc3ccc(CO)cc3)cc21.
What is the InChIKey of 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid?
The InChIKey is WDLYIQAMLCHJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-19-15-7-12(23-11-4-2-10(9-20)3-5-11)6-14(18)13(15)8-16(19)17(21)22/h2-8,20H,9H2,1H3,(H,21,22).
What are the key properties of 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid?
4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid has a molecular weight of 331.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 140972332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).