2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid

C34H34FN3O4 — CID 175340124

IUPAC2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid
SMILESCCc1cccc(C(=O)O)c1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C34H34FN3O4/c1-5-20-7-6-8-25(32(39)40)29(20)30-26-18-27-22(19-36-38(27)33(41)34(2,3)4)17-28(26)37(24-11-9-23(35)10-12-24)31(30)21-13-15-42-16-14-21/h6-12,17-19,21H,5,13-16H2,1-4H3,(H,39,40)
InChIKeyPVDMPSSDHRYYDF-UHFFFAOYSA-N
MW567.66 g/mol
LogP7.63
Rot. Bonds5

About 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid

2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid (PubChem CID 175340124) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid
PubChem CID175340124
Molecular FormulaC34H34FN3O4
Molecular Weight567.66 g/mol
Exact Mass567.25
IUPAC Name2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid
SMILESCCc1cccc(C(=O)O)c1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C34H34FN3O4/c1-5-20-7-6-8-25(32(39)40)29(20)30-26-18-27-22(19-36-38(27)33(41)34(2,3)4)17-28(26)37(24-11-9-23(35)10-12-24)31(30)21-13-15-42-16-14-21/h6-12,17-19,21H,5,13-16H2,1-4H3,(H,39,40)
InChIKeyPVDMPSSDHRYYDF-UHFFFAOYSA-N
XLogP7.63
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid 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 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid?
The IUPAC name of 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid (CID 175340124) is 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid?
The canonical SMILES for 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid is CCc1cccc(C(=O)O)c1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12.
What is the InChIKey of 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid?
The InChIKey is PVDMPSSDHRYYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O4/c1-5-20-7-6-8-25(32(39)40)29(20)30-26-18-27-22(19-36-38(27)33(41)34(2,3)4)17-28(26)37(24-11-9-23(35)10-12-24)31(30)21-13-15-42-16-14-21/h6-12,17-19,21H,5,13-16H2,1-4H3,(H,39,40).
What are the key properties of 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid?
2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid has a molecular weight of 567.66 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-3-ethylbenzoic acid is sourced from PubChem (CID 175340124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).