1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol

C40H44BrN5O5 — CID 158015535

IUPAC1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol
SMILESC=Cc1ccc2nc(C3(CC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1.O=C=O.OCC1CCCO1
InChIInChI=1S/C34H34BrN5O.C5H10O2.CO2/c1-4-21-10-13-26-28(16-21)40(3)33(38-26)34(14-7-15-34)18-29(41)23-11-12-25-27(17-23)39(2)31(30(25)22-8-5-6-9-22)32-36-19-24(35)20-37-32;6-4-5-2-1-3-7-5;2-1-3/h4,10-13,16-17,19-20,22H,1,5-9,14-15,18H2,2-3H3;5-6H,1-4H2;
InChIKeyFFKLBBVPJCGILG-UHFFFAOYSA-N
MW754.73 g/mol
LogP7.85
Rot. Bonds8

About 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol

1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol (PubChem CID 158015535) has the molecular formula C40H44BrN5O5 and a molecular weight of 754.73 g/mol. Its IUPAC name is 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol.

Molecular Properties

Compound Name1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol
PubChem CID158015535
Molecular FormulaC40H44BrN5O5
Molecular Weight754.73 g/mol
Exact Mass753.25
IUPAC Name1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol
SMILESC=Cc1ccc2nc(C3(CC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1.O=C=O.OCC1CCCO1
InChIInChI=1S/C34H34BrN5O.C5H10O2.CO2/c1-4-21-10-13-26-28(16-21)40(3)33(38-26)34(14-7-15-34)18-29(41)23-11-12-25-27(17-23)39(2)31(30(25)22-8-5-6-9-22)32-36-19-24(35)20-37-32;6-4-5-2-1-3-7-5;2-1-3/h4,10-13,16-17,19-20,22H,1,5-9,14-15,18H2,2-3H3;5-6H,1-4H2;
InChIKeyFFKLBBVPJCGILG-UHFFFAOYSA-N
XLogP7.85
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol?
The IUPAC name of 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol (CID 158015535) is 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol.
What is the SMILES notation for 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol?
The canonical SMILES for 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol is C=Cc1ccc2nc(C3(CC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1.O=C=O.OCC1CCCO1.
What is the InChIKey of 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol?
The InChIKey is FFKLBBVPJCGILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrN5O.C5H10O2.CO2/c1-4-21-10-13-26-28(16-21)40(3)33(38-26)34(14-7-15-34)18-29(41)23-11-12-25-27(17-23)39(2)31(30(25)22-8-5-6-9-22)32-36-19-24(35)20-37-32;6-4-5-2-1-3-7-5;2-1-3/h4,10-13,16-17,19-20,22H,1,5-9,14-15,18H2,2-3H3;5-6H,1-4H2;.
What are the key properties of 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol?
1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol has a molecular weight of 754.73 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]-2-[1-(6-ethenyl-1-methylbenzimidazol-2-yl)cyclobutyl]ethanone;carbon dioxide;oxolan-2-ylmethanol is sourced from PubChem (CID 158015535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).