[2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone

C36H45N5O2 — CID 166764463

IUPAC[2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3CC(C)(C3)C2)cc2nc(-c3cc4ccc(N(C)CCC5CC5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H45N5O2/c1-36-19-25(20-36)12-14-40(22-36)35(42)27-15-29-33(32(17-27)43-4)39(3)34(37-29)31-16-26-9-10-28(38(2)13-11-23-5-6-23)18-30(26)41(31)21-24-7-8-24/h9-10,15-18,23-25H,5-8,11-14,19-22H2,1-4H3
InChIKeyUXVUUIIMRGVOLF-UHFFFAOYSA-N
MW579.79 g/mol
LogP7.11
Rot. Bonds9

About [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone

[2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone (PubChem CID 166764463) has the molecular formula C36H45N5O2 and a molecular weight of 579.79 g/mol. Its IUPAC name is [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone
PubChem CID166764463
Molecular FormulaC36H45N5O2
Molecular Weight579.79 g/mol
Exact Mass579.36
IUPAC Name[2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3CC(C)(C3)C2)cc2nc(-c3cc4ccc(N(C)CCC5CC5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H45N5O2/c1-36-19-25(20-36)12-14-40(22-36)35(42)27-15-29-33(32(17-27)43-4)39(3)34(37-29)31-16-26-9-10-28(38(2)13-11-23-5-6-23)18-30(26)41(31)21-24-7-8-24/h9-10,15-18,23-25H,5-8,11-14,19-22H2,1-4H3
InChIKeyUXVUUIIMRGVOLF-UHFFFAOYSA-N
XLogP7.11
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone with MolForge

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Related Compounds

2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone
CID 167256872
[(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)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
CID 166494533
2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 146939536
2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 164554411
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid
CID 118158975
2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane
CID 164554195
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856

Frequently Asked Questions

What is the IUPAC name of [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone?
The IUPAC name of [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone (CID 166764463) is [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone.
What is the SMILES notation for [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone?
The canonical SMILES for [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone is COc1cc(C(=O)N2CCC3CC(C)(C3)C2)cc2nc(-c3cc4ccc(N(C)CCC5CC5)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone?
The InChIKey is UXVUUIIMRGVOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O2/c1-36-19-25(20-36)12-14-40(22-36)35(42)27-15-29-33(32(17-27)43-4)39(3)34(37-29)31-16-26-9-10-28(38(2)13-11-23-5-6-23)18-30(26)41(31)21-24-7-8-24/h9-10,15-18,23-25H,5-8,11-14,19-22H2,1-4H3.
What are the key properties of [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone?
[2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone has a molecular weight of 579.79 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[2-cyclopropylethyl(methyl)amino]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1-methyl-3-azabicyclo[4.1.1]octan-3-yl)methanone is sourced from PubChem (CID 166764463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).