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

C28H24FN3O3 — CID 155285046

IUPAC4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C28H24FN3O3/c1-28(10-12-35-13-11-28)26-25(17-2-4-18(5-3-17)27(33)34)22-15-23-19(16-30-31-23)14-24(22)32(26)21-8-6-20(29)7-9-21/h2-9,14-16H,10-13H2,1H3,(H,30,31)(H,33,34)
InChIKeyLQQGMTCVFZLYQK-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.08
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285046) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285046
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C28H24FN3O3/c1-28(10-12-35-13-11-28)26-25(17-2-4-18(5-3-17)27(33)34)22-15-23-19(16-30-31-23)14-24(22)32(26)21-8-6-20(29)7-9-21/h2-9,14-16H,10-13H2,1H3,(H,30,31)(H,33,34)
InChIKeyLQQGMTCVFZLYQK-UHFFFAOYSA-N
XLogP6.08
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 ≤ 56.08
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-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285046) is 4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is LQQGMTCVFZLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-28(10-12-35-13-11-28)26-25(17-2-4-18(5-3-17)27(33)34)22-15-23-19(16-30-31-23)14-24(22)32(26)21-8-6-20(29)7-9-21/h2-9,14-16H,10-13H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of 6.08, 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-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).