3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide

C38H41N5O3 — CID 88891789

IUPAC3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide
SMILESC=C(O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(OC)nc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C38H41N5O3/c1-23(24(2)44)19-25-11-15-30-32(20-25)43(4)37(40-30)38(17-8-18-38)41-36(45)27-12-14-29-31(21-27)42(3)35(34(29)26-9-6-7-10-26)28-13-16-33(46-5)39-22-28/h11-16,19-22,26,44H,2,6-10,17-18H2,1,3-5H3,(H,41,45)/b23-19+
InChIKeyVFGVFCGQNHORRB-FCDQGJHFSA-N
MW615.78 g/mol
LogP8.08
Rot. Bonds8

About 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide

3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide (PubChem CID 88891789) has the molecular formula C38H41N5O3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide
PubChem CID88891789
Molecular FormulaC38H41N5O3
Molecular Weight615.78 g/mol
Exact Mass615.32
IUPAC Name3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide
SMILESC=C(O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(OC)nc6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C38H41N5O3/c1-23(24(2)44)19-25-11-15-30-32(20-25)43(4)37(40-30)38(17-8-18-38)41-36(45)27-12-14-29-31(21-27)42(3)35(34(29)26-9-6-7-10-26)28-13-16-33(46-5)39-22-28/h11-16,19-22,26,44H,2,6-10,17-18H2,1,3-5H3,(H,41,45)/b23-19+
InChIKeyVFGVFCGQNHORRB-FCDQGJHFSA-N
XLogP8.08
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide?
The IUPAC name of 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide (CID 88891789) is 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide.
What is the SMILES notation for 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide?
The canonical SMILES for 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide is C=C(O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(OC)nc6)n(C)c5c4)CCC3)n(C)c2c1.
What is the InChIKey of 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide?
The InChIKey is VFGVFCGQNHORRB-FCDQGJHFSA-N. The full InChI is InChI=1S/C38H41N5O3/c1-23(24(2)44)19-25-11-15-30-32(20-25)43(4)37(40-30)38(17-8-18-38)41-36(45)27-12-14-29-31(21-27)42(3)35(34(29)26-9-6-7-10-26)28-13-16-33(46-5)39-22-28/h11-16,19-22,26,44H,2,6-10,17-18H2,1,3-5H3,(H,41,45)/b23-19+.
What are the key properties of 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide?
3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide has a molecular weight of 615.78 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carboxamide is sourced from PubChem (CID 88891789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).