cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C36H38N6O2 — CID 66579845

IUPACcyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(-c5ccc6cc[nH]c6c5)cc4)n(C[C@@H]4CCN(C(=O)C5CC5)C4)c3c2)CC1
InChIInChI=1S/C36H38N6O2/c1-39-16-18-40(19-17-39)36(44)30-10-11-31-33(21-30)42(23-24-13-15-41(22-24)35(43)28-7-8-28)34(38-31)27-5-2-25(3-6-27)29-9-4-26-12-14-37-32(26)20-29/h2-6,9-12,14,20-21,24,28,37H,7-8,13,15-19,22-23H2,1H3/t24-/m1/s1
InChIKeyAWLQIGWUGQROIE-XMMPIXPASA-N
MW586.74 g/mol
LogP5.50
Rot. Bonds6

About cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66579845) has the molecular formula C36H38N6O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66579845
Molecular FormulaC36H38N6O2
Molecular Weight586.74 g/mol
Exact Mass586.31
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(-c5ccc6cc[nH]c6c5)cc4)n(C[C@@H]4CCN(C(=O)C5CC5)C4)c3c2)CC1
InChIInChI=1S/C36H38N6O2/c1-39-16-18-40(19-17-39)36(44)30-10-11-31-33(21-30)42(23-24-13-15-41(22-24)35(43)28-7-8-28)34(38-31)27-5-2-25(3-6-27)29-9-4-26-12-14-37-32(26)20-29/h2-6,9-12,14,20-21,24,28,37H,7-8,13,15-19,22-23H2,1H3/t24-/m1/s1
InChIKeyAWLQIGWUGQROIE-XMMPIXPASA-N
XLogP5.50
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579875
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
CID 76528285
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 154598655
cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-6-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 53232522
[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 77147651

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 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) is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is CN1CCN(C(=O)c2ccc3nc(-c4ccc(-c5ccc6cc[nH]c6c5)cc4)n(C[C@@H]4CCN(C(=O)C5CC5)C4)c3c2)CC1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AWLQIGWUGQROIE-XMMPIXPASA-N. The full InChI is InChI=1S/C36H38N6O2/c1-39-16-18-40(19-17-39)36(44)30-10-11-31-33(21-30)42(23-24-13-15-41(22-24)35(43)28-7-8-28)34(38-31)27-5-2-25(3-6-27)29-9-4-26-12-14-37-32(26)20-29/h2-6,9-12,14,20-21,24,28,37H,7-8,13,15-19,22-23H2,1H3/t24-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 586.74 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66579845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).