7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid

C18H16ClNO4S — CID 59596794

IUPAC7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(C(=O)O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C18H16ClNO4S/c1-11(2)12-6-8-13(9-7-12)25(23,24)20-10-15(18(21)22)14-4-3-5-16(19)17(14)20/h3-11H,1-2H3,(H,21,22)
InChIKeyXZWUVTDTSCNWOH-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.35
Rot. Bonds4

About 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid

7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid (PubChem CID 59596794) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid
PubChem CID59596794
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(C(=O)O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C18H16ClNO4S/c1-11(2)12-6-8-13(9-7-12)25(23,24)20-10-15(18(21)22)14-4-3-5-16(19)17(14)20/h3-11H,1-2H3,(H,21,22)
InChIKeyXZWUVTDTSCNWOH-UHFFFAOYSA-N
XLogP4.35
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid
CID 59596750
1-(benzenesulfonyl)-7-chloro-5-fluoro-4-methylindole-3-carboxylic acid
CID 59596745
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134269
N-naphthalen-1-yl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26087240
3-[1-(4-methylpiperazin-1-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69183118
(2,6-difluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4249772
(4-hydroxypiperidin-1-yl)-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 134014788
1-propan-2-ylsulfonylindole-3-carboxylic acid
CID 90031230
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
N-[2-[(2-chlorobenzoyl)amino]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55659434
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
The IUPAC name of 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid (CID 59596794) is 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid.
What is the SMILES notation for 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
The canonical SMILES for 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid is CC(C)c1ccc(S(=O)(=O)n2cc(C(=O)O)c3cccc(Cl)c32)cc1.
What is the InChIKey of 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
The InChIKey is XZWUVTDTSCNWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-11(2)12-6-8-13(9-7-12)25(23,24)20-10-15(18(21)22)14-4-3-5-16(19)17(14)20/h3-11H,1-2H3,(H,21,22).
What are the key properties of 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid has a molecular weight of 377.85 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid is sourced from PubChem (CID 59596794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).