(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C36H38N4O5 — CID 11599720

IUPAC(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C36H38N4O5/c1-3-45-30-22-26(15-12-23(30)14-17-31(41)42)38-35(44)36(18-8-19-36)39-34(43)25-13-16-27-29(21-25)40(2)33(28-11-6-7-20-37-28)32(27)24-9-4-5-10-24/h6-7,11-17,20-22,24H,3-5,8-10,18-19H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b17-14+
InChIKeyLZEKYTNIRIGABP-SAPNQHFASA-N
MW606.72 g/mol
LogP6.69
Rot. Bonds10

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 11599720) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
PubChem CID11599720
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C36H38N4O5/c1-3-45-30-22-26(15-12-23(30)14-17-31(41)42)38-35(44)36(18-8-19-36)39-34(43)25-13-16-27-29(21-25)40(2)33(28-11-6-7-20-37-28)32(27)24-9-4-5-10-24/h6-7,11-17,20-22,24H,3-5,8-10,18-19H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b17-14+
InChIKeyLZEKYTNIRIGABP-SAPNQHFASA-N
XLogP6.69
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]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-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 11599720) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is LZEKYTNIRIGABP-SAPNQHFASA-N. The full InChI is InChI=1S/C36H38N4O5/c1-3-45-30-22-26(15-12-23(30)14-17-31(41)42)38-35(44)36(18-8-19-36)39-34(43)25-13-16-27-29(21-25)40(2)33(28-11-6-7-20-37-28)32(27)24-9-4-5-10-24/h6-7,11-17,20-22,24H,3-5,8-10,18-19H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b17-14+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 606.72 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11599720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).