3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid

C26H25ClN4O5S — CID 44624667

IUPAC3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1
InChIInChI=1S/C26H25ClN4O5S/c27-20-4-2-6-22(17-20)29-11-13-30(14-12-29)37(35,36)23-7-8-24-18(16-23)9-10-31(24)26(34)28-21-5-1-3-19(15-21)25(32)33/h1-8,15-17H,9-14H2,(H,28,34)(H,32,33)
InChIKeyXPAYWRHGULSKJN-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.14
Rot. Bonds5

About 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid

3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid (PubChem CID 44624667) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
PubChem CID44624667
Molecular FormulaC26H25ClN4O5S
Molecular Weight541.03 g/mol
Exact Mass540.12
IUPAC Name3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1
InChIInChI=1S/C26H25ClN4O5S/c27-20-4-2-6-22(17-20)29-11-13-30(14-12-29)37(35,36)23-7-8-24-18(16-23)9-10-31(24)26(34)28-21-5-1-3-19(15-21)25(32)33/h1-8,15-17H,9-14H2,(H,28,34)(H,32,33)
InChIKeyXPAYWRHGULSKJN-UHFFFAOYSA-N
XLogP4.14
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid (CID 44624667) is 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1.
What is the InChIKey of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The InChIKey is XPAYWRHGULSKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c27-20-4-2-6-22(17-20)29-11-13-30(14-12-29)37(35,36)23-7-8-24-18(16-23)9-10-31(24)26(34)28-21-5-1-3-19(15-21)25(32)33/h1-8,15-17H,9-14H2,(H,28,34)(H,32,33).
What are the key properties of 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid has a molecular weight of 541.03 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 44624667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).