3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide

C36H36N6OS — CID 70795399

IUPAC3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide
SMILESCc1nc(-c2ccc3c(c2)nc(C2(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccccn6)n(C)c5c4)CCC2)n3C)cs1
InChIInChI=1S/C36H36N6OS/c1-22-38-29(21-44-22)24-13-15-30-28(19-24)39-35(42(30)3)36(16-8-17-36)40-34(43)25-12-14-26-31(20-25)41(2)33(27-11-6-7-18-37-27)32(26)23-9-4-5-10-23/h6-7,11-15,18-21,23H,4-5,8-10,16-17H2,1-3H3,(H,40,43)
InChIKeyINSDJRINRXJWTR-UHFFFAOYSA-N
MW600.79 g/mol
LogP8.03
Rot. Bonds6

About 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide

3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide (PubChem CID 70795399) has the molecular formula C36H36N6OS and a molecular weight of 600.79 g/mol. Its IUPAC name is 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide
PubChem CID70795399
Molecular FormulaC36H36N6OS
Molecular Weight600.79 g/mol
Exact Mass600.27
IUPAC Name3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide
SMILESCc1nc(-c2ccc3c(c2)nc(C2(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccccn6)n(C)c5c4)CCC2)n3C)cs1
InChIInChI=1S/C36H36N6OS/c1-22-38-29(21-44-22)24-13-15-30-28(19-24)39-35(42(30)3)36(16-8-17-36)40-34(43)25-12-14-26-31(20-25)41(2)33(27-11-6-7-18-37-27)32(26)23-9-4-5-10-23/h6-7,11-15,18-21,23H,4-5,8-10,16-17H2,1-3H3,(H,40,43)
InChIKeyINSDJRINRXJWTR-UHFFFAOYSA-N
XLogP8.03
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide?
The IUPAC name of 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide (CID 70795399) is 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide.
What is the SMILES notation for 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide?
The canonical SMILES for 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide is Cc1nc(-c2ccc3c(c2)nc(C2(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccccn6)n(C)c5c4)CCC2)n3C)cs1.
What is the InChIKey of 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide?
The InChIKey is INSDJRINRXJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6OS/c1-22-38-29(21-44-22)24-13-15-30-28(19-24)39-35(42(30)3)36(16-8-17-36)40-34(43)25-12-14-26-31(20-25)41(2)33(27-11-6-7-18-37-27)32(26)23-9-4-5-10-23/h6-7,11-15,18-21,23H,4-5,8-10,16-17H2,1-3H3,(H,40,43).
What are the key properties of 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide?
3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide is sourced from PubChem (CID 70795399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).