2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide

C90H78BrN11O5 — CID 162100626

IUPAC2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(Cn2cc(NC(=O)c3ccccc3Br)c3ccccc32)cc1.Cc1ccc(Cn2cc(NC(=O)c3ccoc3C)c3ccccc32)cc1.Cc1ccc(Cn2cc(NC(=O)c3cn[nH]c3C)c3ccccc32)cc1.[C-]#[N+]c1ccccc1C(=O)Nc1cn(Cc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C24H19N3O.C23H19BrN2O.C22H20N2O2.C21H20N4O/c1-17-11-13-18(14-12-17)15-27-16-22(19-7-4-6-10-23(19)27)26-24(28)20-8-3-5-9-21(20)25-2;1-16-10-12-17(13-11-16)14-26-15-21(19-7-3-5-9-22(19)26)25-23(27)18-6-2-4-8-20(18)24;1-15-7-9-17(10-8-15)13-24-14-20(19-5-3-4-6-21(19)24)23-22(25)18-11-12-26-16(18)2;1-14-7-9-16(10-8-14)12-25-13-19(17-5-3-4-6-20(17)25)23-21(26)18-11-22-24-15(18)2/h3-14,16H,15H2,1H3,(H,26,28);2-13,15H,14H2,1H3,(H,25,27);3-12,14H,13H2,1-2H3,(H,23,25);3-11,13H,12H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyZEVIJPHPIAEIOV-UHFFFAOYSA-N
MW1473.59 g/mol
LogP21.25
Rot. Bonds16

About 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide

2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 162100626) has the molecular formula C90H78BrN11O5 and a molecular weight of 1473.59 g/mol. Its IUPAC name is 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID162100626
Molecular FormulaC90H78BrN11O5
Molecular Weight1473.59 g/mol
Exact Mass1471.54
IUPAC Name2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(Cn2cc(NC(=O)c3ccccc3Br)c3ccccc32)cc1.Cc1ccc(Cn2cc(NC(=O)c3ccoc3C)c3ccccc32)cc1.Cc1ccc(Cn2cc(NC(=O)c3cn[nH]c3C)c3ccccc32)cc1.[C-]#[N+]c1ccccc1C(=O)Nc1cn(Cc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C24H19N3O.C23H19BrN2O.C22H20N2O2.C21H20N4O/c1-17-11-13-18(14-12-17)15-27-16-22(19-7-4-6-10-23(19)27)26-24(28)20-8-3-5-9-21(20)25-2;1-16-10-12-17(13-11-16)14-26-15-21(19-7-3-5-9-22(19)26)25-23(27)18-6-2-4-8-20(18)24;1-15-7-9-17(10-8-15)13-24-14-20(19-5-3-4-6-21(19)24)23-22(25)18-11-12-26-16(18)2;1-14-7-9-16(10-8-14)12-25-13-19(17-5-3-4-6-20(17)25)23-21(26)18-11-22-24-15(18)2/h3-14,16H,15H2,1H3,(H,26,28);2-13,15H,14H2,1H3,(H,25,27);3-12,14H,13H2,1-2H3,(H,23,25);3-11,13H,12H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyZEVIJPHPIAEIOV-UHFFFAOYSA-N
XLogP21.25
TPSA182.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.59
LogP ≤ 521.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide;2-isocyano-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide;2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide;2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1H-pyrazole-4-carboxamide
CID 157721063
2-bromo-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide;1-(2-isocyanophenyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]ethanone;2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1H-pyrazole-4-carboxamide
CID 158843813
3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide
CID 174159474
3-bromo-5-fluoro-N-(1-hydroxyindazol-5-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide;N-(1-hydroxyindazol-5-yl)-2,4-dimethyl-N-(2H-tetrazol-5-ylmethyl)furan-3-carboxamide;N-(1-hydroxyindazol-5-yl)-3-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide;N-(1-hydroxyindazol-5-yl)-3-phenyl-N-(2H-tetrazol-5-ylmethyl)propanamide;N-(1-hydroxyindazol-5-yl)-N-(2H-tetrazol-5-ylmethyl)pyridine-3-carboxamide;1-hydroxy-N-(3H-1,2,4-triazol-5-ylmethyl)indazol-5-amine;5-[2-(3H-1,2,4-triazol-5-yl)ethyl]-1H-indazole
CID 157726456
3-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1,2-oxazole-4-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide
CID 157760890
2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methoxy-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;N-[1-[(3-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide
CID 158343392
2-methyl-N-[1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]furan-3-carboxamide;3-methyl-N-[1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]-1,2-oxazole-4-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide;N-[1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]furan-3-carboxamide
CID 158974327
3-bromo-5-fluoro-N-(1-hydroxyindazol-5-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide;N-(1-hydroxyindazol-5-yl)-2,4-dimethyl-N-(2H-tetrazol-5-ylmethyl)furan-3-carboxamide;N-(1-hydroxyindazol-5-yl)-3-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide;N-(1-hydroxyindazol-5-yl)-3-phenyl-N-(2H-tetrazol-5-ylmethyl)propanamide;N-(1-hydroxyindazol-5-yl)-N-(2H-tetrazol-5-ylmethyl)pyridine-3-carboxamide;1-hydroxy-N-(2H-triazol-4-ylmethyl)indazol-5-amine;5-[2-(2H-triazol-4-yl)ethyl]-1H-indazole
CID 159198306
4-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]thiophene-3-carboxamide;3-chloro-N-[1-[(4-methylphenyl)methyl]indol-3-yl]thiophene-2-carboxamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide
CID 159871001
2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;1-(2-isocyanophenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]ethanone;2-methoxy-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide
CID 159965716
2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;1-(2-isocyanophenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]ethanone;2-methoxy-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;N-[1-[(3-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide
CID 160032292
2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;4-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1,3-thiazole-5-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]pyridazine-3-carboxamide
CID 160156114

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide (CID 162100626) is 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide is Cc1ccc(Cn2cc(NC(=O)c3ccccc3Br)c3ccccc32)cc1.Cc1ccc(Cn2cc(NC(=O)c3ccoc3C)c3ccccc32)cc1.Cc1ccc(Cn2cc(NC(=O)c3cn[nH]c3C)c3ccccc32)cc1.[C-]#[N+]c1ccccc1C(=O)Nc1cn(Cc2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is ZEVIJPHPIAEIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O.C23H19BrN2O.C22H20N2O2.C21H20N4O/c1-17-11-13-18(14-12-17)15-27-16-22(19-7-4-6-10-23(19)27)26-24(28)20-8-3-5-9-21(20)25-2;1-16-10-12-17(13-11-16)14-26-15-21(19-7-3-5-9-22(19)26)25-23(27)18-6-2-4-8-20(18)24;1-15-7-9-17(10-8-15)13-24-14-20(19-5-3-4-6-21(19)24)23-22(25)18-11-12-26-16(18)2;1-14-7-9-16(10-8-14)12-25-13-19(17-5-3-4-6-20(17)25)23-21(26)18-11-22-24-15(18)2/h3-14,16H,15H2,1H3,(H,26,28);2-13,15H,14H2,1H3,(H,25,27);3-12,14H,13H2,1-2H3,(H,23,25);3-11,13H,12H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide?
2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 1473.59 g/mol, XLogP of 21.25, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-isocyano-N-[1-[(4-methylphenyl)methyl]indol-3-yl]benzamide;2-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]furan-3-carboxamide;5-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162100626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).