benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C30H28FN3O3 — CID 146486215

IUPACbenzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C3CCOCC3)cc3cc4c(cc32)c(C)nn4C(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C30H28FN3O3/c1-19-14-24(8-9-26(19)31)33-27(22-10-12-36-13-11-22)15-23-16-29-25(17-28(23)33)20(2)32-34(29)30(35)37-18-21-6-4-3-5-7-21/h3-9,14-17,22H,10-13,18H2,1-2H3
InChIKeyIBFKRDOTMDHLDT-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.82
Rot. Bonds4

About benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486215) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486215
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Namebenzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C3CCOCC3)cc3cc4c(cc32)c(C)nn4C(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C30H28FN3O3/c1-19-14-24(8-9-26(19)31)33-27(22-10-12-36-13-11-22)15-23-16-29-25(17-28(23)33)20(2)32-34(29)30(35)37-18-21-6-4-3-5-7-21/h3-9,14-17,22H,10-13,18H2,1-2H3
InChIKeyIBFKRDOTMDHLDT-UHFFFAOYSA-N
XLogP6.82
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486201
Benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486203
Benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486222
Benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486225
benzyl 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
CID 146486234
Benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486259
Benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486279
Benzyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486302
Benzyl 8-fluoro-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486316
Benzyl 5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486320
Benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486338
benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate
CID 146486353

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486215) is benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is Cc1cc(-n2c(C3CCOCC3)cc3cc4c(cc32)c(C)nn4C(=O)OCc2ccccc2)ccc1F.
What is the InChIKey of benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is IBFKRDOTMDHLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-19-14-24(8-9-26(19)31)33-27(22-10-12-36-13-11-22)15-23-16-29-25(17-28(23)33)20(2)32-34(29)30(35)37-18-21-6-4-3-5-7-21/h3-9,14-17,22H,10-13,18H2,1-2H3.
What are the key properties of benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).