1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide

C38H40FN5O2 — CID 88976439

IUPAC1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide
SMILESCC(=O)/C=C/c1cc2c(cc1C)nc(C1(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC1)n2C
InChIInChI=1S/C38H40FN5O2/c1-23-19-32-34(21-26(23)12-11-24(2)45)43(4)37(41-32)38(17-8-18-38)42-36(46)27-13-16-33-30(20-27)25(3)35(31-15-14-28(39)22-40-31)44(33)29-9-6-5-7-10-29/h11-16,19-22,29H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyVQUKKVYWOWLPAJ-VAWYXSNFSA-N
MW617.77 g/mol
LogP8.26
Rot. Bonds7

About 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide

1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide (PubChem CID 88976439) has the molecular formula C38H40FN5O2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide
PubChem CID88976439
Molecular FormulaC38H40FN5O2
Molecular Weight617.77 g/mol
Exact Mass617.32
IUPAC Name1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide
SMILESCC(=O)/C=C/c1cc2c(cc1C)nc(C1(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC1)n2C
InChIInChI=1S/C38H40FN5O2/c1-23-19-32-34(21-26(23)12-11-24(2)45)43(4)37(41-32)38(17-8-18-38)42-36(46)27-13-16-33-30(20-27)25(3)35(31-15-14-28(39)22-40-31)44(33)29-9-6-5-7-10-29/h11-16,19-22,29H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyVQUKKVYWOWLPAJ-VAWYXSNFSA-N
XLogP8.26
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide (CID 88976439) is 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide is CC(=O)/C=C/c1cc2c(cc1C)nc(C1(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC1)n2C.
What is the InChIKey of 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide?
The InChIKey is VQUKKVYWOWLPAJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H40FN5O2/c1-23-19-32-34(21-26(23)12-11-24(2)45)43(4)37(41-32)38(17-8-18-38)42-36(46)27-13-16-33-30(20-27)25(3)35(31-15-14-28(39)22-40-31)44(33)29-9-6-5-7-10-29/h11-16,19-22,29H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+.
What are the key properties of 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide?
1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[1-[1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carboxamide is sourced from PubChem (CID 88976439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).