(E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C36H37N5O4 — CID 54586659

IUPAC(E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2nc3ccccc3[nH]2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C36H37N5O4/c1-36(2,35(45)37-25-17-13-22(14-18-25)15-20-30(42)43)40-34(44)24-16-19-26-29(21-24)41(3)32(31(26)23-9-5-4-6-10-23)33-38-27-11-7-8-12-28(27)39-33/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,37,45)(H,38,39)(H,40,44)(H,42,43)/b20-15+
InChIKeyKNQZGLGWDSVTQZ-HMMYKYKNSA-N
MW603.72 g/mol
LogP7.01
Rot. Bonds8

About (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54586659) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54586659
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name(E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2nc3ccccc3[nH]2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C36H37N5O4/c1-36(2,35(45)37-25-17-13-22(14-18-25)15-20-30(42)43)40-34(44)24-16-19-26-29(21-24)41(3)32(31(26)23-9-5-4-6-10-23)33-38-27-11-7-8-12-28(27)39-33/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,37,45)(H,38,39)(H,40,44)(H,42,43)/b20-15+
InChIKeyKNQZGLGWDSVTQZ-HMMYKYKNSA-N
XLogP7.01
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54586659) is (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2nc3ccccc3[nH]2)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-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KNQZGLGWDSVTQZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-36(2,35(45)37-25-17-13-22(14-18-25)15-20-30(42)43)40-34(44)24-16-19-26-29(21-24)41(3)32(31(26)23-9-5-4-6-10-23)33-38-27-11-7-8-12-28(27)39-33/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,37,45)(H,38,39)(H,40,44)(H,42,43)/b20-15+.
What are the key properties of (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 603.72 g/mol, XLogP of 7.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54586659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).