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

C27H24FN3O4 — CID 155318236

IUPAC4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OCCO)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4/c1-15(2)26-25(20-8-3-16(27(33)34)12-24(20)35-10-9-32)21-13-22-17(14-29-30-22)11-23(21)31(26)19-6-4-18(28)5-7-19/h3-8,11-15,32H,9-10H2,1-2H3,(H,29,30)(H,33,34)
InChIKeySGHLPRJCTGEAII-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.51
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid (PubChem CID 155318236) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid
PubChem CID155318236
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OCCO)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4/c1-15(2)26-25(20-8-3-16(27(33)34)12-24(20)35-10-9-32)21-13-22-17(14-29-30-22)11-23(21)31(26)19-6-4-18(28)5-7-19/h3-8,11-15,32H,9-10H2,1-2H3,(H,29,30)(H,33,34)
InChIKeySGHLPRJCTGEAII-UHFFFAOYSA-N
XLogP5.51
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid (CID 155318236) is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2OCCO)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid?
The InChIKey is SGHLPRJCTGEAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-15(2)26-25(20-8-3-16(27(33)34)12-24(20)35-10-9-32)21-13-22-17(14-29-30-22)11-23(21)31(26)19-6-4-18(28)5-7-19/h3-8,11-15,32H,9-10H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid?
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid has a molecular weight of 473.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid is sourced from PubChem (CID 155318236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).