3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C34H29N3O4S — CID 122688784

About 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 122688784) has the molecular formula C34H29N3O4S and a molecular weight of 575.69 g/mol. Its IUPAC name is 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
• PubChem CID: 122688784
• Molecular Formula: C34H29N3O4S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.19
• IUPAC Name: 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
• SMILES: O=C(O)c1cccc(C#Cc2ccc(C(N3CCNCC3)S(=O)(=O)c3ccccc3)cc2)c1-c1ccc2cc[nH]c2c1
• InChI: InChI=1S/C34H29N3O4S/c38-34(39)30-8-4-5-26(32(30)28-16-15-25-17-18-36-31(25)23-28)12-9-24-10-13-27(14-11-24)33(37-21-19-35-20-22-37)42(40,41)29-6-2-1-3-7-29/h1-8,10-11,13-18,23,33,35-36H,19-22H2,(H,38,39)
• InChIKey: YZFVROSSCQAMFM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The IUPAC name of 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 122688784) is 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

What is the SMILES notation for 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The canonical SMILES for 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is O=C(O)c1cccc(C#Cc2ccc(C(N3CCNCC3)S(=O)(=O)c3ccccc3)cc2)c1-c1ccc2cc[nH]c2c1.

What is the InChIKey of 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The InChIKey is YZFVROSSCQAMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O4S/c38-34(39)30-8-4-5-26(32(30)28-16-15-25-17-18-36-31(25)23-28)12-9-24-10-13-27(14-11-24)33(37-21-19-35-20-22-37)42(40,41)29-6-2-1-3-7-29/h1-8,10-11,13-18,23,33,35-36H,19-22H2,(H,38,39).

What are the key properties of 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 575.69 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[benzenesulfonyl(piperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 122688784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).