benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C32H30FN3O4 — CID 146486355

IUPACbenzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1(Cc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1
InChIInChI=1S/C32H30FN3O4/c1-20(2)29-26(17-32(13-14-32)30(37)39-3)25-16-27-22(15-28(25)35(29)24-11-9-23(33)10-12-24)18-34-36(27)31(38)40-19-21-7-5-4-6-8-21/h4-12,15-16,18,20H,13-14,17,19H2,1-3H3
InChIKeyYEYOIMPTIHXDTQ-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.92
Rot. Bonds7

About benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486355) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486355
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Namebenzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1(Cc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1
InChIInChI=1S/C32H30FN3O4/c1-20(2)29-26(17-32(13-14-32)30(37)39-3)25-16-27-22(15-28(25)35(29)24-11-9-23(33)10-12-24)18-34-36(27)31(38)40-19-21-7-5-4-6-8-21/h4-12,15-16,18,20H,13-14,17,19H2,1-3H3
InChIKeyYEYOIMPTIHXDTQ-UHFFFAOYSA-N
XLogP6.92
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486235
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
methyl 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
CID 146486274
Benzyl 5-(4-fluorophenyl)-6-(oxolan-3-yl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 146486279
tert-butyl 7-[(1S,2S)-2-ethoxycarbonylcyclopropyl]-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486300
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
1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
CID 146486317

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146486355) is benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is COC(=O)C1(Cc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1.
What is the InChIKey of benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is YEYOIMPTIHXDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-20(2)29-26(17-32(13-14-32)30(37)39-3)25-16-27-22(15-28(25)35(29)24-11-9-23(33)10-12-24)18-34-36(27)31(38)40-19-21-7-5-4-6-8-21/h4-12,15-16,18,20H,13-14,17,19H2,1-3H3.
What are the key properties of benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).