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

C28H24FN3O3 — CID 155285126

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H24FN3O3/c1-16-12-18(28(33)34)2-7-22(16)26-23-14-24-19(15-30-31-24)13-25(23)32(21-5-3-20(29)4-6-21)27(26)17-8-10-35-11-9-17/h2-7,12-15,17H,8-11H2,1H3,(H,30,31)(H,33,34)
InChIKeyFSBCZDIKLWTUEQ-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.21
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid (PubChem CID 155285126) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
PubChem CID155285126
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H24FN3O3/c1-16-12-18(28(33)34)2-7-22(16)26-23-14-24-19(15-30-31-24)13-25(23)32(21-5-3-20(29)4-6-21)27(26)17-8-10-35-11-9-17/h2-7,12-15,17H,8-11H2,1H3,(H,30,31)(H,33,34)
InChIKeyFSBCZDIKLWTUEQ-UHFFFAOYSA-N
XLogP6.21
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid (CID 155285126) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
The InChIKey is FSBCZDIKLWTUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-16-12-18(28(33)34)2-7-22(16)26-23-14-24-19(15-30-31-24)13-25(23)32(21-5-3-20(29)4-6-21)27(26)17-8-10-35-11-9-17/h2-7,12-15,17H,8-11H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid has a molecular weight of 469.52 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid is sourced from PubChem (CID 155285126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).