2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane

C26H31N3O — CID 170604107

IUPAC2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane
SMILESC=Cc1cc2nc(-c3cc4cccc(OC)c4n3CC3CC3)n(C)c2cc1C.CC
InChIInChI=1S/C24H25N3O.C2H6/c1-5-17-12-19-20(11-15(17)2)26(3)24(25-19)21-13-18-7-6-8-22(28-4)23(18)27(21)14-16-9-10-16;1-2/h5-8,11-13,16H,1,9-10,14H2,2-4H3;1-2H3
InChIKeyBNQAUFGIKCBRQN-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.59
Rot. Bonds5

About 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane

2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane (PubChem CID 170604107) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane
PubChem CID170604107
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane
SMILESC=Cc1cc2nc(-c3cc4cccc(OC)c4n3CC3CC3)n(C)c2cc1C.CC
InChIInChI=1S/C24H25N3O.C2H6/c1-5-17-12-19-20(11-15(17)2)26(3)24(25-19)21-13-18-7-6-8-22(28-4)23(18)27(21)14-16-9-10-16;1-2/h5-8,11-13,16H,1,9-10,14H2,2-4H3;1-2H3
InChIKeyBNQAUFGIKCBRQN-UHFFFAOYSA-N
XLogP6.59
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-6-(morpholin-3-ylmethyl)-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170344218
[(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid
CID 170344180
2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
[1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
CID 170344353
1-(cyclopropylmethyl)-7-methoxyindole-2-carboxylic acid
CID 146347451
2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde
CID 172766123
1-(cyclopropylmethyl)-2-ethenyl-7-methylindole
CID 138503156
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
tert-butyl N-[(2S)-1-[2-[1-(cyclopropylmethyl)-7-[(2R)-2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamate
CID 170604270
2-[1-(cyclopropylmethyl)-2-[6-(3-fluoropropyl)-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxyethyl N-methylcarbamate
CID 170604115
methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate
CID 170603936
6-[2-[(2-amino-3-fluoropropyl)-methylamino]ethyl]-2-[7-methoxy-1-(1,2-thiazol-5-ylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbaldehyde
CID 170604224

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane?
The IUPAC name of 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane (CID 170604107) is 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane is C=Cc1cc2nc(-c3cc4cccc(OC)c4n3CC3CC3)n(C)c2cc1C.CC.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane?
The InChIKey is BNQAUFGIKCBRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O.C2H6/c1-5-17-12-19-20(11-15(17)2)26(3)24(25-19)21-13-18-7-6-8-22(28-4)23(18)27(21)14-16-9-10-16;1-2/h5-8,11-13,16H,1,9-10,14H2,2-4H3;1-2H3.
What are the key properties of 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane?
2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane has a molecular weight of 401.55 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-5-ethenyl-1,6-dimethylbenzimidazole;ethane is sourced from PubChem (CID 170604107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).