benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C35H36FN3O4 — CID 146486203

IUPACbenzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1(C)CC(c2c(C(C)C)n(-c3ccc(F)c(C)c3)c3cc4c(C)nn(C(=O)OCc5ccccc5)c4cc23)C1
InChIInChI=1S/C35H36FN3O4/c1-20(2)32-31(24-17-35(5,18-24)33(40)42-6)27-16-30-26(15-29(27)38(32)25-12-13-28(36)21(3)14-25)22(4)37-39(30)34(41)43-19-23-10-8-7-9-11-23/h7-16,20,24H,17-19H2,1-6H3
InChIKeyXCGNANAMKMELAF-UHFFFAOYSA-N
MW581.69 g/mol
LogP8.10
Rot. Bonds6

About benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486203) has the molecular formula C35H36FN3O4 and a molecular weight of 581.69 g/mol. Its IUPAC name is benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486203
Molecular FormulaC35H36FN3O4
Molecular Weight581.69 g/mol
Exact Mass581.27
IUPAC Namebenzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1(C)CC(c2c(C(C)C)n(-c3ccc(F)c(C)c3)c3cc4c(C)nn(C(=O)OCc5ccccc5)c4cc23)C1
InChIInChI=1S/C35H36FN3O4/c1-20(2)32-31(24-17-35(5,18-24)33(40)42-6)27-16-30-26(15-29(27)38(32)25-12-13-28(36)21(3)14-25)22(4)37-39(30)34(41)43-19-23-10-8-7-9-11-23/h7-16,20,24H,17-19H2,1-6H3
InChIKeyXCGNANAMKMELAF-UHFFFAOYSA-N
XLogP8.10
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of 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) is benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is COC(=O)C1(C)CC(c2c(C(C)C)n(-c3ccc(F)c(C)c3)c3cc4c(C)nn(C(=O)OCc5ccccc5)c4cc23)C1.
What is the InChIKey of benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is XCGNANAMKMELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O4/c1-20(2)32-31(24-17-35(5,18-24)33(40)42-6)27-16-30-26(15-29(27)38(32)25-12-13-28(36)21(3)14-25)22(4)37-39(30)34(41)43-19-23-10-8-7-9-11-23/h7-16,20,24H,17-19H2,1-6H3.
What are the key properties of benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 581.69 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluoro-3-methylphenyl)-7-(3-methoxycarbonyl-3-methylcyclobutyl)-3-methyl-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).