4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid

C35H32N2O3S — CID 10325489

IUPAC4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1SCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H32N2O3S/c1-25(23-33(38)36-30-15-8-9-16-32(30)41-22-10-17-34(39)40)28-18-19-31-29(24-28)20-21-37(31)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-9,11-16,18-21,23-24,35H,10,17,22H2,1H3,(H,36,38)(H,39,40)/b25-23+
InChIKeyIRZVSQOBHQSEQH-WJTDDFOZSA-N
MW560.72 g/mol
LogP8.28
Rot. Bonds11

About 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid

4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid (PubChem CID 10325489) has the molecular formula C35H32N2O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid
PubChem CID10325489
Molecular FormulaC35H32N2O3S
Molecular Weight560.72 g/mol
Exact Mass560.21
IUPAC Name4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1SCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H32N2O3S/c1-25(23-33(38)36-30-15-8-9-16-32(30)41-22-10-17-34(39)40)28-18-19-31-29(24-28)20-21-37(31)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-9,11-16,18-21,23-24,35H,10,17,22H2,1H3,(H,36,38)(H,39,40)/b25-23+
InChIKeyIRZVSQOBHQSEQH-WJTDDFOZSA-N
XLogP8.28
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic 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 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid (CID 10325489) is 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid is C/C(=C\C(=O)Nc1ccccc1SCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
The InChIKey is IRZVSQOBHQSEQH-WJTDDFOZSA-N. The full InChI is InChI=1S/C35H32N2O3S/c1-25(23-33(38)36-30-15-8-9-16-32(30)41-22-10-17-34(39)40)28-18-19-31-29(24-28)20-21-37(31)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-9,11-16,18-21,23-24,35H,10,17,22H2,1H3,(H,36,38)(H,39,40)/b25-23+.
What are the key properties of 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid?
4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid has a molecular weight of 560.72 g/mol, XLogP of 8.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-3-(1-benzhydrylindol-5-yl)but-2-enoyl]amino]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 10325489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).