4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

C31H32ClN3O3 — CID 5165671

IUPAC4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyRBESFJUVYJPCPY-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.44
Rot. Bonds11

About 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5165671) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5165671
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Name4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyRBESFJUVYJPCPY-UHFFFAOYSA-N
XLogP6.44
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
N-[(Z)-1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 5292662
N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4521764
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 6533664
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 5293625
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 3533805
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
CID 66812382
5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3913152

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (CID 5165671) is 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RBESFJUVYJPCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 530.07 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5165671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).