[2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone

C34H38N4O2 — CID 145329803

IUPAC[2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC(C)CC32)cc2nc(-c3cc4cc(/C=C/C5CC5)ccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H38N4O2/c1-20-12-26-19-38(29(26)13-20)34(39)25-15-27-32(31(17-25)40-3)36(2)33(35-27)30-16-24-14-22(7-6-21-4-5-21)10-11-28(24)37(30)18-23-8-9-23/h6-7,10-11,14-17,20-21,23,26,29H,4-5,8-9,12-13,18-19H2,1-3H3/b7-6+/t20?,26-,29?/m1/s1
InChIKeyYFSUVGAVANRRJM-YIJXOCRYSA-N
MW534.70 g/mol
LogP6.91
Rot. Bonds7

About [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone

[2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone (PubChem CID 145329803) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone.

Molecular Properties

Compound Name[2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone
PubChem CID145329803
Molecular FormulaC34H38N4O2
Molecular Weight534.70 g/mol
Exact Mass534.30
IUPAC Name[2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC(C)CC32)cc2nc(-c3cc4cc(/C=C/C5CC5)ccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H38N4O2/c1-20-12-26-19-38(29(26)13-20)34(39)25-15-27-32(31(17-25)40-3)36(2)33(35-27)30-16-24-14-22(7-6-21-4-5-21)10-11-28(24)37(30)18-23-8-9-23/h6-7,10-11,14-17,20-21,23,26,29H,4-5,8-9,12-13,18-19H2,1-3H3/b7-6+/t20?,26-,29?/m1/s1
InChIKeyYFSUVGAVANRRJM-YIJXOCRYSA-N
XLogP6.91
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 158503568
[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329997
[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134482158
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 145329831
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494075
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493402
[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 167258061
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257545
[2-[1-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 167258143
2-[1-(cyclopropylmethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbaldehyde
CID 150110904
2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indole-7-carboxamide
CID 156756160
[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 167257470

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
The IUPAC name of [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone (CID 145329803) is [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone.
What is the SMILES notation for [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
The canonical SMILES for [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC(C)CC32)cc2nc(-c3cc4cc(/C=C/C5CC5)ccc4n3CC3CC3)n(C)c12.
What is the InChIKey of [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
The InChIKey is YFSUVGAVANRRJM-YIJXOCRYSA-N. The full InChI is InChI=1S/C34H38N4O2/c1-20-12-26-19-38(29(26)13-20)34(39)25-15-27-32(31(17-25)40-3)36(2)33(35-27)30-16-24-14-22(7-6-21-4-5-21)10-11-28(24)37(30)18-23-8-9-23/h6-7,10-11,14-17,20-21,23,26,29H,4-5,8-9,12-13,18-19H2,1-3H3/b7-6+/t20?,26-,29?/m1/s1.
What are the key properties of [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone?
[2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone has a molecular weight of 534.70 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(E)-2-cyclopropylethenyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-3-methyl-6-azabicyclo[3.2.0]heptan-6-yl]methanone is sourced from PubChem (CID 145329803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).