benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C37H37F2N3O5 — CID 146486225

IUPACbenzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCCOC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1
InChIInChI=1S/C37H37F2N3O5/c1-2-46-36(43)26-10-8-24(9-11-26)34-29-20-32-27(21-40-42(32)37(44)47-22-23-6-4-3-5-7-23)18-33(29)41(28-12-13-30(38)31(39)19-28)35(34)25-14-16-45-17-15-25/h3-7,12-13,18-21,24-26H,2,8-11,14-17,22H2,1H3
InChIKeyQKAYNIPBOWPFJE-UHFFFAOYSA-N
MW641.72 g/mol
LogP8.17
Rot. Bonds7

About benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486225) has the molecular formula C37H37F2N3O5 and a molecular weight of 641.72 g/mol. Its IUPAC name is benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486225
Molecular FormulaC37H37F2N3O5
Molecular Weight641.72 g/mol
Exact Mass641.27
IUPAC Namebenzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCCOC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1
InChIInChI=1S/C37H37F2N3O5/c1-2-46-36(43)26-10-8-24(9-11-26)34-29-20-32-27(21-40-42(32)37(44)47-22-23-6-4-3-5-7-23)18-33(29)41(28-12-13-30(38)31(39)19-28)35(34)25-14-16-45-17-15-25/h3-7,12-13,18-21,24-26H,2,8-11,14-17,22H2,1H3
InChIKeyQKAYNIPBOWPFJE-UHFFFAOYSA-N
XLogP8.17
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486225) is benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is CCOC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1.
What is the InChIKey of benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is QKAYNIPBOWPFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N3O5/c1-2-46-36(43)26-10-8-24(9-11-26)34-29-20-32-27(21-40-42(32)37(44)47-22-23-6-4-3-5-7-23)18-33(29)41(28-12-13-30(38)31(39)19-28)35(34)25-14-16-45-17-15-25/h3-7,12-13,18-21,24-26H,2,8-11,14-17,22H2,1H3.
What are the key properties of benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 641.72 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(3,4-difluorophenyl)-7-(4-ethoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).