3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

C37H39N5O3 — CID 88976494

IUPAC3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCC(=O)/C=C/C1=CC2=C(C=C1)N(C(=N2)C3(CCC3)NC(=O)C4=CC5=C(C=C4)C(=C(N5C)C6=NC(=CC=C6)OC)C7CCCC7)C
InChIInChI=1S/C37H39N5O3/c1-23(43)13-14-24-15-18-30-29(21-24)39-36(42(30)3)37(19-8-20-37)40-35(44)26-16-17-27-31(22-26)41(2)34(33(27)25-9-5-6-10-25)28-11-7-12-32(38-28)45-4/h7,11-18,21-22,25H,5-6,8-10,19-20H2,1-4H3,(H,40,44)/b14-13+
InChIKeyUDQHKBKEJBSVOS-BUHFOSPRSA-N
MW601.70 g/mol
LogP6.10
Rot. Bonds8

About 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (PubChem CID 88976494) has the molecular formula C37H39N5O3 and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
PubChem CID88976494
Molecular FormulaC37H39N5O3
Molecular Weight601.70 g/mol
Exact Mass601.31
IUPAC Name3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCC(=O)/C=C/C1=CC2=C(C=C1)N(C(=N2)C3(CCC3)NC(=O)C4=CC5=C(C=C4)C(=C(N5C)C6=NC(=CC=C6)OC)C7CCCC7)C
InChIInChI=1S/C37H39N5O3/c1-23(43)13-14-24-15-18-30-29(21-24)39-36(42(30)3)37(19-8-20-37)40-35(44)26-16-17-27-31(22-26)41(2)34(33(27)25-9-5-6-10-25)28-11-7-12-32(38-28)45-4/h7,11-18,21-22,25H,5-6,8-10,19-20H2,1-4H3,(H,40,44)/b14-13+
InChIKeyUDQHKBKEJBSVOS-BUHFOSPRSA-N
XLogP6.10
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity1100

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The IUPAC name of 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (CID 88976494) is 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.
What is the SMILES notation for 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The canonical SMILES for 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is CC(=O)/C=C/C1=CC2=C(C=C1)N(C(=N2)C3(CCC3)NC(=O)C4=CC5=C(C=C4)C(=C(N5C)C6=NC(=CC=C6)OC)C7CCCC7)C.
What is the InChIKey of 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The InChIKey is UDQHKBKEJBSVOS-BUHFOSPRSA-N. The full InChI is InChI=1S/C37H39N5O3/c1-23(43)13-14-24-15-18-30-29(21-24)39-36(42(30)3)37(19-8-20-37)40-35(44)26-16-17-27-31(22-26)41(2)34(33(27)25-9-5-6-10-25)28-11-7-12-32(38-28)45-4/h7,11-18,21-22,25H,5-6,8-10,19-20H2,1-4H3,(H,40,44)/b14-13+.
What are the key properties of 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is sourced from PubChem (CID 88976494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).