1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide

C37H37FN6O2 — CID 88976475

IUPAC1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ncc(F)cn4)n5C4CCCCC4)CC=CC3)n(C)c2c1
InChIInChI=1S/C37H37FN6O2/c1-23(45)11-12-25-13-15-30-32(19-25)43(3)36(41-30)37(17-7-8-18-37)42-35(46)26-14-16-31-29(20-26)24(2)33(34-39-21-27(38)22-40-34)44(31)28-9-5-4-6-10-28/h7-8,11-16,19-22,28H,4-6,9-10,17-18H2,1-3H3,(H,42,46)/b12-11+
InChIKeyIICDPXITEXXFPE-VAWYXSNFSA-N
MW616.74 g/mol
LogP7.52
Rot. Bonds7

About 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide

1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide (PubChem CID 88976475) has the molecular formula C37H37FN6O2 and a molecular weight of 616.74 g/mol. Its IUPAC name is 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide
PubChem CID88976475
Molecular FormulaC37H37FN6O2
Molecular Weight616.74 g/mol
Exact Mass616.30
IUPAC Name1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ncc(F)cn4)n5C4CCCCC4)CC=CC3)n(C)c2c1
InChIInChI=1S/C37H37FN6O2/c1-23(45)11-12-25-13-15-30-32(19-25)43(3)36(41-30)37(17-7-8-18-37)42-35(46)26-14-16-31-29(20-26)24(2)33(34-39-21-27(38)22-40-34)44(31)28-9-5-4-6-10-28/h7-8,11-16,19-22,28H,4-6,9-10,17-18H2,1-3H3,(H,42,46)/b12-11+
InChIKeyIICDPXITEXXFPE-VAWYXSNFSA-N
XLogP7.52
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide (CID 88976475) is 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide is CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ncc(F)cn4)n5C4CCCCC4)CC=CC3)n(C)c2c1.
What is the InChIKey of 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide?
The InChIKey is IICDPXITEXXFPE-VAWYXSNFSA-N. The full InChI is InChI=1S/C37H37FN6O2/c1-23(45)11-12-25-13-15-30-32(19-25)43(3)36(41-30)37(17-7-8-18-37)42-35(46)26-14-16-31-29(20-26)24(2)33(34-39-21-27(38)22-40-34)44(31)28-9-5-4-6-10-28/h7-8,11-16,19-22,28H,4-6,9-10,17-18H2,1-3H3,(H,42,46)/b12-11+.
What are the key properties of 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide?
1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide has a molecular weight of 616.74 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(5-fluoropyrimidin-2-yl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-5-carboxamide is sourced from PubChem (CID 88976475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).