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

C30H28FN3O4 — CID 155285011

IUPAC4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)O)n3-c1ccc(F)cc1
InChIInChI=1S/C30H28FN3O4/c1-29(2,3)28(37)34-23-15-22-24(14-19(23)16-32-34)33(21-12-10-20(31)11-13-21)26(30(4,5)38)25(22)17-6-8-18(9-7-17)27(35)36/h6-16,38H,1-5H3,(H,35,36)
InChIKeyHQZDQIDPUKVRNC-UHFFFAOYSA-N
MW513.57 g/mol
LogP6.40
Rot. Bonds4

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

4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285011) 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-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285011
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)O)n3-c1ccc(F)cc1
InChIInChI=1S/C30H28FN3O4/c1-29(2,3)28(37)34-23-15-22-24(14-19(23)16-32-34)33(21-12-10-20(31)11-13-21)26(30(4,5)38)25(22)17-6-8-18(9-7-17)27(35)36/h6-16,38H,1-5H3,(H,35,36)
InChIKeyHQZDQIDPUKVRNC-UHFFFAOYSA-N
XLogP6.40
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 56.40
H-Bond Donors ≤ 52
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-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285011) is 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)O)n3-c1ccc(F)cc1.
What is the InChIKey of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is HQZDQIDPUKVRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-29(2,3)28(37)34-23-15-22-24(14-19(23)16-32-34)33(21-12-10-20(31)11-13-21)26(30(4,5)38)25(22)17-6-8-18(9-7-17)27(35)36/h6-16,38H,1-5H3,(H,35,36).
What are the key properties of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 513.57 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 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-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).