3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

C34H28N4O5S — CID 19315732

About 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 19315732) has the molecular formula C34H28N4O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
• PubChem CID: 19315732
• Molecular Formula: C34H28N4O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.18
• IUPAC Name: 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C34H28N4O5S/c1-21(31(39)36-25-12-7-11-23(17-25)34(42)43)44-27-14-8-13-26(19-27)37-33(41)30(38-32(40)22-9-3-2-4-10-22)18-24-20-35-29-16-6-5-15-28(24)29/h2-21,35H,1H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/b30-18-
• InChIKey: AWENBYCQGYZKBJ-YKQZZPSBSA-N
• XLogP: 6.39
• TPSA: 140.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

The IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 19315732) is 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

What is the SMILES notation for 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

The canonical SMILES for 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

The InChIKey is AWENBYCQGYZKBJ-YKQZZPSBSA-N. The full InChI is InChI=1S/C34H28N4O5S/c1-21(31(39)36-25-12-7-11-23(17-25)34(42)43)44-27-14-8-13-26(19-27)37-33(41)30(38-32(40)22-9-3-2-4-10-22)18-24-20-35-29-16-6-5-15-28(24)29/h2-21,35H,1H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/b30-18-.

What are the key properties of 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 604.69 g/mol, XLogP of 6.39, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 19315732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).