5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid

C17H14ClNO4S — CID 11545071

IUPAC5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
SMILESCOc1cc(OC)cc(Sc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C17H14ClNO4S/c1-22-10-6-11(23-2)8-12(7-10)24-16-13-5-9(18)3-4-14(13)19-15(16)17(20)21/h3-8,19H,1-2H3,(H,20,21)
InChIKeyAWVYLTMPQBJCJM-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.69
Rot. Bonds5

About 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid

5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid (PubChem CID 11545071) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
PubChem CID11545071
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
SMILESCOc1cc(OC)cc(Sc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C17H14ClNO4S/c1-22-10-6-11(23-2)8-12(7-10)24-16-13-5-9(18)3-4-14(13)19-15(16)17(20)21/h3-8,19H,1-2H3,(H,20,21)
InChIKeyAWVYLTMPQBJCJM-UHFFFAOYSA-N
XLogP4.69
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
methyl 5-chloro-3-(4-methylphenyl)sulfanyl-1H-indole-2-carboxylate
CID 10903684
5-chloro-3-[4-(5-methoxy-2-methyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-1H-indole-2-carboxylic acid
CID 90940249
5-chloro-3-fluoro-1H-indole-2-carboxylic acid
CID 22934792
(5-chloro-3-phenylsulfanyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 86224609
3-(3-methoxyphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 152763783
5-chloro-2-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole
CID 53469269
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid
CID 22764370
3-chloro-8-methoxy-11,12-dihydroindolo[2,3-a]carbazole
CID 10758096
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
5-chloro-3-[methoxy-(3-methylphenyl)phosphanyl]-1H-indole-2-carboxylic acid
CID 143230675

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid (CID 11545071) is 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid is COc1cc(OC)cc(Sc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid?
The InChIKey is AWVYLTMPQBJCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-22-10-6-11(23-2)8-12(7-10)24-16-13-5-9(18)3-4-14(13)19-15(16)17(20)21/h3-8,19H,1-2H3,(H,20,21).
What are the key properties of 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid?
5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid has a molecular weight of 363.82 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11545071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).