(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C38H38N4O4 — CID 54581814

IUPAC(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cccc3cccnc23)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C38H38N4O4/c1-38(2,37(46)40-28-18-14-24(15-19-28)16-21-32(43)44)41-36(45)27-17-20-29-31(23-27)42(3)35(33(29)25-9-5-4-6-10-25)30-13-7-11-26-12-8-22-39-34(26)30/h7-8,11-23,25H,4-6,9-10H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b21-16+
InChIKeyAARNZHALWWAOHP-LTGZKZEYSA-N
MW614.75 g/mol
LogP7.69
Rot. Bonds8

About (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54581814) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54581814
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cccc3cccnc23)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C38H38N4O4/c1-38(2,37(46)40-28-18-14-24(15-19-28)16-21-32(43)44)41-36(45)27-17-20-29-31(23-27)42(3)35(33(29)25-9-5-4-6-10-25)30-13-7-11-26-12-8-22-39-34(26)30/h7-8,11-23,25H,4-6,9-10H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b21-16+
InChIKeyAARNZHALWWAOHP-LTGZKZEYSA-N
XLogP7.69
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic 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 (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54581814) is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cccc3cccnc23)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AARNZHALWWAOHP-LTGZKZEYSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-38(2,37(46)40-28-18-14-24(15-19-28)16-21-32(43)44)41-36(45)27-17-20-29-31(23-27)42(3)35(33(29)25-9-5-4-6-10-25)30-13-7-11-26-12-8-22-39-34(26)30/h7-8,11-23,25H,4-6,9-10H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b21-16+.
What are the key properties of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 614.75 g/mol, XLogP of 7.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54581814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).