N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide

C27H22BrClN4O — CID 54191036

IUPACN-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide
SMILESCn1c(-c2ccc(Br)cc2)cnc1C(Cc1ccc(Cl)cc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H22BrClN4O/c1-33-25(18-8-10-20(28)11-9-18)16-30-26(33)23(14-17-6-12-21(29)13-7-17)32-27(34)24-15-19-4-2-3-5-22(19)31-24/h2-13,15-16,23,31H,14H2,1H3,(H,32,34)
InChIKeyPINJKQCLXWJYJL-UHFFFAOYSA-N
MW533.86 g/mol
LogP6.70
Rot. Bonds6

About N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide

N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide (PubChem CID 54191036) has the molecular formula C27H22BrClN4O and a molecular weight of 533.86 g/mol. Its IUPAC name is N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide
PubChem CID54191036
Molecular FormulaC27H22BrClN4O
Molecular Weight533.86 g/mol
Exact Mass532.07
IUPAC NameN-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide
SMILESCn1c(-c2ccc(Br)cc2)cnc1C(Cc1ccc(Cl)cc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H22BrClN4O/c1-33-25(18-8-10-20(28)11-9-18)16-30-26(33)23(14-17-6-12-21(29)13-7-17)32-27(34)24-15-19-4-2-3-5-22(19)31-24/h2-13,15-16,23,31H,14H2,1H3,(H,32,34)
InChIKeyPINJKQCLXWJYJL-UHFFFAOYSA-N
XLogP6.70
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-1H-indole-2-carboxamide
CID 54006478
5-chloro-N-[(1S)-1-[1-methyl-5-(4-morpholin-4-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-1-benzofuran-2-carboxamide;N-[(1S)-1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-1H-indole-2-carboxamide
CID 160727439
N-[(4-bromophenyl)methyl]-1H-indole-2-carboxamide
CID 46921176
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
N-[2-(1-phenylpropan-2-ylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 44592009
methyl (3R)-3-(3-bromophenyl)-3-[(6-chloro-1H-indole-2-carbonyl)amino]propanoate
CID 166373423
N-[2-[(4-chlorobenzoyl)amino]ethyl]-1H-indole-2-carboxamide
CID 34999950
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 75528192
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide (CID 54191036) is N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide is Cn1c(-c2ccc(Br)cc2)cnc1C(Cc1ccc(Cl)cc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is PINJKQCLXWJYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN4O/c1-33-25(18-8-10-20(28)11-9-18)16-30-26(33)23(14-17-6-12-21(29)13-7-17)32-27(34)24-15-19-4-2-3-5-22(19)31-24/h2-13,15-16,23,31H,14H2,1H3,(H,32,34).
What are the key properties of N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide?
N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 533.86 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-bromophenyl)-1-methylimidazol-2-yl]-2-(4-chlorophenyl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 54191036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).