1-(4-butylphenyl)sulfonylindole-3-carboxylic acid

C19H19NO4S — CID 59596767

IUPAC1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4S/c1-2-3-6-14-9-11-15(12-10-14)25(23,24)20-13-17(19(21)22)16-7-4-5-8-18(16)20/h4-5,7-13H,2-3,6H2,1H3,(H,21,22)
InChIKeySWQRLKAQAVZTGE-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.92
Rot. Bonds6

About 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid

1-(4-butylphenyl)sulfonylindole-3-carboxylic acid (PubChem CID 59596767) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
PubChem CID59596767
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4S/c1-2-3-6-14-9-11-15(12-10-14)25(23,24)20-13-17(19(21)22)16-7-4-5-8-18(16)20/h4-5,7-13H,2-3,6H2,1H3,(H,21,22)
InChIKeySWQRLKAQAVZTGE-UHFFFAOYSA-N
XLogP3.92
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-butylphenyl)sulfonylindole-3-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

1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid
CID 174661053
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
1-propan-2-ylsulfonylindole-3-carboxylic acid
CID 90031230
1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole
CID 22200862
4-(3-acetylindol-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 58975029
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
CID 25222910

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid (CID 59596767) is 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid is CCCCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid?
The InChIKey is SWQRLKAQAVZTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-2-3-6-14-9-11-15(12-10-14)25(23,24)20-13-17(19(21)22)16-7-4-5-8-18(16)20/h4-5,7-13H,2-3,6H2,1H3,(H,21,22).
What are the key properties of 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid?
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonylindole-3-carboxylic acid is sourced from PubChem (CID 59596767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).