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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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).