N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane

C105H113N19O9 — CID 161292960

About N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane

N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane (PubChem CID 161292960) has the molecular formula C105H113N19O9 and a molecular weight of 1785.18 g/mol. Its IUPAC name is N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane.

Molecular Properties

• Compound Name: N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane
• PubChem CID: 161292960
• Molecular Formula: C105H113N19O9
• Molecular Weight: 1785.18 g/mol
• Exact Mass: 1783.90
• IUPAC Name: N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane
• SMILES: C.CCOC(=O)/C=C/c1ccc2c(c1)nc(C1(N)CCC1)n2C.Cn1c(-c2cnccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(N)=O)ccc21
• InChI: InChI=1S/C34H35N7O2.C34H34N6O3.C19H19N3O2.C17H21N3O2.CH4/c1-40-28-19-23(10-11-24(28)30(22-6-3-4-7-22)31(40)26-20-36-16-17-37-26)32(43)39-34(14-5-15-34)33-38-25-18-21(9-13-29(35)42)8-12-27(25)41(33)2;1-39-28-19-23(10-11-24(28)30(22-6-3-4-7-22)31(39)26-20-35-16-17-36-26)32(43)38-34(14-5-15-34)33-37-25-18-21(9-13-29(41)42)8-12-27(25)40(33)2;1-22-16-10-13(19(23)24)6-7-14(16)17(12-4-2-3-5-12)18(22)15-11-20-8-9-21-15;1-3-22-15(21)8-6-12-5-7-14-13(11-12)19-16(20(14)2)17(18)9-4-10-17;/h8-13,16-20,22H,3-7,14-15H2,1-2H3,(H2,35,42)(H,39,43);8-13,16-20,22H,3-7,14-15H2,1-2H3,(H,38,43)(H,41,42);6-12H,2-5H2,1H3,(H,23,24);5-8,11H,3-4,9-10,18H2,1-2H3;1H4/b2*13-9+;;8-6+
• InChIKey: VGPHETZMFKRZOR-UMOCBSRESA-N
• XLogP: 18.69
• TPSA: 373.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.18
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane?

The IUPAC name of N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane (CID 161292960) is N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane.

What is the SMILES notation for N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane?

The canonical SMILES for N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane is C.CCOC(=O)/C=C/c1ccc2c(c1)nc(C1(N)CCC1)n2C.Cn1c(-c2cnccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(N)=O)ccc21.

What is the InChIKey of N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane?

The InChIKey is VGPHETZMFKRZOR-UMOCBSRESA-N. The full InChI is InChI=1S/C34H35N7O2.C34H34N6O3.C19H19N3O2.C17H21N3O2.CH4/c1-40-28-19-23(10-11-24(28)30(22-6-3-4-7-22)31(40)26-20-36-16-17-37-26)32(43)39-34(14-5-15-34)33-38-25-18-21(9-13-29(35)42)8-12-27(25)41(33)2;1-39-28-19-23(10-11-24(28)30(22-6-3-4-7-22)31(39)26-20-35-16-17-36-26)32(43)38-34(14-5-15-34)33-37-25-18-21(9-13-29(41)42)8-12-27(25)40(33)2;1-22-16-10-13(19(23)24)6-7-14(16)17(12-4-2-3-5-12)18(22)15-11-20-8-9-21-15;1-3-22-15(21)8-6-12-5-7-14-13(11-12)19-16(20(14)2)17(18)9-4-10-17;/h8-13,16-20,22H,3-7,14-15H2,1-2H3,(H2,35,42)(H,39,43);8-13,16-20,22H,3-7,14-15H2,1-2H3,(H,38,43)(H,41,42);6-12H,2-5H2,1H3,(H,23,24);5-8,11H,3-4,9-10,18H2,1-2H3;1H4/b2*13-9+;;8-6+;.

What are the key properties of N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane?

N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane has a molecular weight of 1785.18 g/mol, XLogP of 18.69, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane is sourced from PubChem (CID 161292960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).