[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone

C31H35N3O — CID 118127099

IUPAC[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
SMILESCCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(C)c2)nc2cc(C)c(C)cc21
InChIInChI=1S/C31H35N3O/c1-7-33-28-19-23(5)22(4)18-27(28)32-30(33)31(6)14-9-15-34(31)29(35)26-17-21(3)12-13-25(26)24-11-8-10-20(2)16-24/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1
InChIKeyMZIISHMOBROYPU-HKBQPEDESA-N
MW465.64 g/mol
LogP7.11
Rot. Bonds4

About [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone

[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone (PubChem CID 118127099) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
PubChem CID118127099
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
SMILESCCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(C)c2)nc2cc(C)c(C)cc21
InChIInChI=1S/C31H35N3O/c1-7-33-28-19-23(5)22(4)18-27(28)32-30(33)31(6)14-9-15-34(31)29(35)26-17-21(3)12-13-25(26)24-11-8-10-20(2)16-24/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1
InChIKeyMZIISHMOBROYPU-HKBQPEDESA-N
XLogP7.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone (CID 118127099) is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone is CCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(C)c2)nc2cc(C)c(C)cc21.
What is the InChIKey of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone?
The InChIKey is MZIISHMOBROYPU-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N3O/c1-7-33-28-19-23(5)22(4)18-27(28)32-30(33)31(6)14-9-15-34(31)29(35)26-17-21(3)12-13-25(26)24-11-8-10-20(2)16-24/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1.
What are the key properties of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone?
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone has a molecular weight of 465.64 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone is sourced from PubChem (CID 118127099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).