1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide

C110H115N14O7+ — CID 123495104

IUPAC1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide
SMILESCC(=O)/C=C/c1ccc2c(c1)[nH]c(C1(NC(=O)c3ccc4c(c3)CC(c3ccccn3)=C4C3CCCCC3)CCC1)[n+]2C.CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)CC(c4ccccn4)=C5C4CCCCC4)CCC3)n(C)c2c1.COc1cc2c(cc1/C=C/C(C)=O)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC1)n2C
InChIInChI=1S/2C37H38N4O2.C36H38N6O3/c1-24(42)12-13-25-14-17-33-32(21-25)39-36(41(33)2)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-24(42)12-13-25-14-17-32-33(21-25)41(2)36(39-32)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-22(43)10-11-24-18-27-30(20-31(24)45-4)42(3)35(39-27)36(14-7-15-36)40-34(44)25-12-13-26-29(19-25)41(2)33(28-21-37-16-17-38-28)32(26)23-8-5-6-9-23/h2*6-7,11-17,20-22,26H,3-5,8-10,18-19,23H2,1-2H3,(H,40,43);10-13,16-21,23H,5-9,14-15H2,1-4H3,(H,40,44)/p+1/b2*13-12+;11-10+
InChIKeyRFUFYOFPDXREOR-DECCWELQSA-O
MW1745.22 g/mol
LogP20.87
Rot. Bonds22

About 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide

1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide (PubChem CID 123495104) has the molecular formula C110H115N14O7+ and a molecular weight of 1745.22 g/mol. Its IUPAC name is 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide
PubChem CID123495104
Molecular FormulaC110H115N14O7+
Molecular Weight1745.22 g/mol
Exact Mass1743.91
IUPAC Name1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide
SMILESCC(=O)/C=C/c1ccc2c(c1)[nH]c(C1(NC(=O)c3ccc4c(c3)CC(c3ccccn3)=C4C3CCCCC3)CCC1)[n+]2C.CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)CC(c4ccccn4)=C5C4CCCCC4)CCC3)n(C)c2c1.COc1cc2c(cc1/C=C/C(C)=O)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC1)n2C
InChIInChI=1S/2C37H38N4O2.C36H38N6O3/c1-24(42)12-13-25-14-17-33-32(21-25)39-36(41(33)2)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-24(42)12-13-25-14-17-32-33(21-25)41(2)36(39-32)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-22(43)10-11-24-18-27-30(20-31(24)45-4)42(3)35(39-27)36(14-7-15-36)40-34(44)25-12-13-26-29(19-25)41(2)33(28-21-37-16-17-38-28)32(26)23-8-5-6-9-23/h2*6-7,11-17,20-22,26H,3-5,8-10,18-19,23H2,1-2H3,(H,40,43);10-13,16-21,23H,5-9,14-15H2,1-4H3,(H,40,44)/p+1/b2*13-12+;11-10+
InChIKeyRFUFYOFPDXREOR-DECCWELQSA-O
XLogP20.87
TPSA259.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms131
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.22
LogP ≤ 520.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide?
The IUPAC name of 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide (CID 123495104) is 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide is CC(=O)/C=C/c1ccc2c(c1)[nH]c(C1(NC(=O)c3ccc4c(c3)CC(c3ccccn3)=C4C3CCCCC3)CCC1)[n+]2C.CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)CC(c4ccccn4)=C5C4CCCCC4)CCC3)n(C)c2c1.COc1cc2c(cc1/C=C/C(C)=O)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC1)n2C.
What is the InChIKey of 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide?
The InChIKey is RFUFYOFPDXREOR-DECCWELQSA-O. The full InChI is InChI=1S/2C37H38N4O2.C36H38N6O3/c1-24(42)12-13-25-14-17-33-32(21-25)39-36(41(33)2)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-24(42)12-13-25-14-17-32-33(21-25)41(2)36(39-32)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-22(43)10-11-24-18-27-30(20-31(24)45-4)42(3)35(39-27)36(14-7-15-36)40-34(44)25-12-13-26-29(19-25)41(2)33(28-21-37-16-17-38-28)32(26)23-8-5-6-9-23/h2*6-7,11-17,20-22,26H,3-5,8-10,18-19,23H2,1-2H3,(H,40,43);10-13,16-21,23H,5-9,14-15H2,1-4H3,(H,40,44)/p+1/b2*13-12+;11-10+.
What are the key properties of 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide?
1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide has a molecular weight of 1745.22 g/mol, XLogP of 20.87, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide is sourced from PubChem (CID 123495104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).