1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid

C18H17NO4S — CID 59596750

IUPAC1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)c1cccc2c(C(=O)O)cn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H17NO4S/c1-12(2)14-9-6-10-15-16(18(20)21)11-19(17(14)15)24(22,23)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,20,21)
InChIKeyFVAAQIBXNFKQJH-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.70
Rot. Bonds4

About 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid

1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid (PubChem CID 59596750) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid
PubChem CID59596750
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)c1cccc2c(C(=O)O)cn(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H17NO4S/c1-12(2)14-9-6-10-15-16(18(20)21)11-19(17(14)15)24(22,23)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,20,21)
InChIKeyFVAAQIBXNFKQJH-UHFFFAOYSA-N
XLogP3.70
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid
CID 59596794
1-(benzenesulfonyl)-3,7-dimethylindole
CID 123930016
2-[1-(benzenesulfonyl)ethyl]benzoic acid
CID 5232707
1-propan-2-ylsulfonylindole-3-carboxylic acid
CID 90031230
1,3-di(propan-2-yl)indole-7-carboxylic acid
CID 83945414
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
1-(benzenesulfonyl)-7-chloro-5-fluoro-4-methylindole-3-carboxylic acid
CID 59596745
1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69184356
cyclopentyl-(1-methyl-7-propan-2-ylindol-3-yl)methanone
CID 82278814
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid (CID 59596750) is 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid is CC(C)c1cccc2c(C(=O)O)cn(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid?
The InChIKey is FVAAQIBXNFKQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12(2)14-9-6-10-15-16(18(20)21)11-19(17(14)15)24(22,23)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,20,21).
What are the key properties of 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid?
1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid is sourced from PubChem (CID 59596750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).