4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C28H24FN3O3 — CID 155284993

IUPAC4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCn1cc2cc3c(cc2n1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O3/c1-31-16-20-14-25-23(15-24(20)30-31)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)22-8-6-21(29)7-9-22/h2-9,14-16,18H,10-13H2,1H3,(H,33,34)
InChIKeyITUVJRSHCPBOTO-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.92
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155284993) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155284993
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCn1cc2cc3c(cc2n1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C28H24FN3O3/c1-31-16-20-14-25-23(15-24(20)30-31)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)22-8-6-21(29)7-9-22/h2-9,14-16,18H,10-13H2,1H3,(H,33,34)
InChIKeyITUVJRSHCPBOTO-UHFFFAOYSA-N
XLogP5.92
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155284993) is 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid is Cn1cc2cc3c(cc2n1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is ITUVJRSHCPBOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-31-16-20-14-25-23(15-24(20)30-31)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)22-8-6-21(29)7-9-22/h2-9,14-16,18H,10-13H2,1H3,(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155284993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).