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

C26H25ClN4O5S — CID 44624668

IUPAC2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C26H25ClN4O5S/c27-19-4-3-5-20(17-19)29-12-14-30(15-13-29)37(35,36)21-8-9-24-18(16-21)10-11-31(24)26(34)28-23-7-2-1-6-22(23)25(32)33/h1-9,16-17H,10-15H2,(H,28,34)(H,32,33)
InChIKeyJZLIBBJPPDHQDX-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.14
Rot. Bonds5

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

2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid (PubChem CID 44624668) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
PubChem CID44624668
Molecular FormulaC26H25ClN4O5S
Molecular Weight541.03 g/mol
Exact Mass540.12
IUPAC Name2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C26H25ClN4O5S/c27-19-4-3-5-20(17-19)29-12-14-30(15-13-29)37(35,36)21-8-9-24-18(16-21)10-11-31(24)26(34)28-23-7-2-1-6-22(23)25(32)33/h1-9,16-17H,10-15H2,(H,28,34)(H,32,33)
InChIKeyJZLIBBJPPDHQDX-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid (CID 44624668) is 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
The InChIKey is JZLIBBJPPDHQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c27-19-4-3-5-20(17-19)29-12-14-30(15-13-29)37(35,36)21-8-9-24-18(16-21)10-11-31(24)26(34)28-23-7-2-1-6-22(23)25(32)33/h1-9,16-17H,10-15H2,(H,28,34)(H,32,33).
What are the key properties of 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid?
2-[[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 2-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 44624668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).