4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid

C31H30FN3O4 — CID 155285201

IUPAC4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C31H30FN3O4/c1-17(2)28-27(22-12-7-18(29(36)37)14-26(22)39-6)23-15-24-19(16-33-35(24)30(38)31(3,4)5)13-25(23)34(28)21-10-8-20(32)9-11-21/h7-17H,1-6H3,(H,36,37)
InChIKeyYXIVJDRUJMWIDI-UHFFFAOYSA-N
MW527.60 g/mol
LogP7.30
Rot. Bonds5

About 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid

4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid (PubChem CID 155285201) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
PubChem CID155285201
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C31H30FN3O4/c1-17(2)28-27(22-12-7-18(29(36)37)14-26(22)39-6)23-15-24-19(16-33-35(24)30(38)31(3,4)5)13-25(23)34(28)21-10-8-20(32)9-11-21/h7-17H,1-6H3,(H,36,37)
InChIKeyYXIVJDRUJMWIDI-UHFFFAOYSA-N
XLogP7.30
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid (CID 155285201) is 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12.
What is the InChIKey of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The InChIKey is YXIVJDRUJMWIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-17(2)28-27(22-12-7-18(29(36)37)14-26(22)39-6)23-15-24-19(16-33-35(24)30(38)31(3,4)5)13-25(23)34(28)21-10-8-20(32)9-11-21/h7-17H,1-6H3,(H,36,37).
What are the key properties of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid has a molecular weight of 527.60 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 155285201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).