benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate

C29H26FN3O2 — CID 170130094

IUPACbenzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCCCC4)n3-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H26FN3O2/c30-24-11-13-25(14-12-24)32-26(21-9-5-2-6-10-21)15-22-16-28-23(17-27(22)32)18-31-33(28)29(34)35-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-18,21H,2,5-6,9-10,19H2
InChIKeyQZJNGTQXHRLZBC-UHFFFAOYSA-N
MW467.54 g/mol
LogP7.35
Rot. Bonds4

About benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 170130094) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID170130094
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC Namebenzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCCCC4)n3-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H26FN3O2/c30-24-11-13-25(14-12-24)32-26(21-9-5-2-6-10-21)15-22-16-28-23(17-27(22)32)18-31-33(28)29(34)35-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-18,21H,2,5-6,9-10,19H2
InChIKeyQZJNGTQXHRLZBC-UHFFFAOYSA-N
XLogP7.35
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 5-(4-fluorophenyl)-7-(1-phenylmethoxycarbonylazetidin-3-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate;benzyl 3-oxoazetidine-1-carboxylate;3-cyclobutyl-1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indole;methane;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 157467526
benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146522220
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
potassium;2,2-dimethylpropanoyl chloride;1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;2-methylpropan-2-olate;oxolane
CID 160762453
potassium;benzyl 5-(4-fluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate;dotetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141-henheptacontayne;6-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylic acid;hentetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139-heptacontayne;methane;methyl 6-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]spiro[3.3]heptane-2-carboxylate;hydroxide
CID 158219783
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155383930
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate
CID 146522136

Frequently Asked Questions

What is the IUPAC name of benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 170130094) is benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate is O=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCCCC4)n3-c3ccc(F)cc3)cc21.
What is the InChIKey of benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is QZJNGTQXHRLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O2/c30-24-11-13-25(14-12-24)32-26(21-9-5-2-6-10-21)15-22-16-28-23(17-27(22)32)18-31-33(28)29(34)35-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-18,21H,2,5-6,9-10,19H2.
What are the key properties of benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 170130094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).