4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C30H28FN3O4 — CID 155285016

IUPAC4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C30H28FN3O4/c1-17-12-21(10-11-23(17)31)33-25-13-20-15-32-34(29(37)30(2,3)4)24(20)14-22(25)27(26(33)16-38-5)18-6-8-19(9-7-18)28(35)36/h6-15H,16H2,1-5H3,(H,35,36)
InChIKeyLIHBQHGZWLMHDE-UHFFFAOYSA-N
MW513.57 g/mol
LogP6.63
Rot. Bonds5

About 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285016) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285016
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C30H28FN3O4/c1-17-12-21(10-11-23(17)31)33-25-13-20-15-32-34(29(37)30(2,3)4)24(20)14-22(25)27(26(33)16-38-5)18-6-8-19(9-7-18)28(35)36/h6-15H,16H2,1-5H3,(H,35,36)
InChIKeyLIHBQHGZWLMHDE-UHFFFAOYSA-N
XLogP6.63
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 56.63
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-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285016) is 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid is COCc1c(-c2ccc(C(=O)O)cc2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is LIHBQHGZWLMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-17-12-21(10-11-23(17)31)33-25-13-20-15-32-34(29(37)30(2,3)4)24(20)14-22(25)27(26(33)16-38-5)18-6-8-19(9-7-18)28(35)36/h6-15H,16H2,1-5H3,(H,35,36).
What are the key properties of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 513.57 g/mol, XLogP of 6.63, 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-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).