5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid

C26H23ClN2O6S — CID 10256346

IUPAC5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCCCC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccc(Cl)cc43)cc2)c(C(=O)O)c1
InChIInChI=1S/C26H23ClN2O6S/c1-2-3-24(30)18-7-11-22(21(14-18)26(32)33)28-25(31)17-5-9-20(10-6-17)36(34,35)29-13-12-16-4-8-19(27)15-23(16)29/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyPXGQFXFHYLKCPE-UHFFFAOYSA-N
MW527.00 g/mol
LogP5.02
Rot. Bonds8

About 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid

5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid (PubChem CID 10256346) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid
PubChem CID10256346
Molecular FormulaC26H23ClN2O6S
Molecular Weight527.00 g/mol
Exact Mass526.10
IUPAC Name5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCCCC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccc(Cl)cc43)cc2)c(C(=O)O)c1
InChIInChI=1S/C26H23ClN2O6S/c1-2-3-24(30)18-7-11-22(21(14-18)26(32)33)28-25(31)17-5-9-20(10-6-17)36(34,35)29-13-12-16-4-8-19(27)15-23(16)29/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyPXGQFXFHYLKCPE-UHFFFAOYSA-N
XLogP5.02
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2,3-dihydroindole-5-carboxamide
CID 100765353
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-formylbenzoic acid
CID 87979138
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid
CID 91236954
1-(4-chlorophenyl)sulfonyl-N-propyl-2,3-dihydroindole-5-carboxamide
CID 23608848
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid
CID 131738048
N-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 100770361
N-butyl-1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608850
1-(4-chlorophenyl)sulfonyl-N-pentyl-2,3-dihydroindole-5-carboxamide
CID 23608866
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-methylbenzimidazole-5-carboxamide
CID 100775711
2,4-dichloro-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]benzamide
CID 1010318
1-(4-chlorophenyl)sulfonyl-N-(3,4-dichlorophenyl)-2,3-dihydroindole-5-carboxamide
CID 100765624
5-chloro-2-[(3,5-dichloro-4-ethoxybenzoyl)amino]benzoic acid
CID 2221534

Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid (CID 10256346) is 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid is CCCC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccc(Cl)cc43)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid?
The InChIKey is PXGQFXFHYLKCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6S/c1-2-3-24(30)18-7-11-22(21(14-18)26(32)33)28-25(31)17-5-9-20(10-6-17)36(34,35)29-13-12-16-4-8-19(27)15-23(16)29/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid?
5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid has a molecular weight of 527.00 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 10256346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).