[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C30H27BrN4O — CID 77147531

IUPAC[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)cc3)nc3cccc(Br)c32)C1
InChIInChI=1S/C30H27BrN4O/c31-25-2-1-3-26-28(25)35(18-19-13-15-34(17-19)30(36)23-9-10-23)29(33-26)22-7-4-20(5-8-22)24-11-6-21-12-14-32-27(21)16-24/h1-8,11-12,14,16,19,23,32H,9-10,13,15,17-18H2
InChIKeyJIZUQBIILJKADU-UHFFFAOYSA-N
MW539.48 g/mol
LogP6.87
Rot. Bonds5

About [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 77147531) has the molecular formula C30H27BrN4O and a molecular weight of 539.48 g/mol. Its IUPAC name is [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID77147531
Molecular FormulaC30H27BrN4O
Molecular Weight539.48 g/mol
Exact Mass538.14
IUPAC Name[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)cc3)nc3cccc(Br)c32)C1
InChIInChI=1S/C30H27BrN4O/c31-25-2-1-3-26-28(25)35(18-19-13-15-34(17-19)30(36)23-9-10-23)29(33-26)22-7-4-20(5-8-22)24-11-6-21-12-14-32-27(21)16-24/h1-8,11-12,14,16,19,23,32H,9-10,13,15,17-18H2
InChIKeyJIZUQBIILJKADU-UHFFFAOYSA-N
XLogP6.87
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362
[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75954164
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579875
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
CID 76528285
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
cyclopropyl-[3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 77147528
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579845
cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 154598655
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534

Frequently Asked Questions

What is the IUPAC name of [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 77147531) is [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)cc3)nc3cccc(Br)c32)C1.
What is the InChIKey of [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is JIZUQBIILJKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O/c31-25-2-1-3-26-28(25)35(18-19-13-15-34(17-19)30(36)23-9-10-23)29(33-26)22-7-4-20(5-8-22)24-11-6-21-12-14-32-27(21)16-24/h1-8,11-12,14,16,19,23,32H,9-10,13,15,17-18H2.
What are the key properties of [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 539.48 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 77147531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).