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

C26H22FN3O3 — CID 155285071

IUPAC2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid
SMILESCC(C)c1c(-c2ccc(OCC(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3/c1-15(2)26-25(16-3-9-20(10-4-16)33-14-24(31)32)21-12-22-17(13-28-29-22)11-23(21)30(26)19-7-5-18(27)6-8-19/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeySGDGQDBHDJGZJL-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.90
Rot. Bonds6

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

2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid (PubChem CID 155285071) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid
PubChem CID155285071
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid
SMILESCC(C)c1c(-c2ccc(OCC(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3/c1-15(2)26-25(16-3-9-20(10-4-16)33-14-24(31)32)21-12-22-17(13-28-29-22)11-23(21)30(26)19-7-5-18(27)6-8-19/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeySGDGQDBHDJGZJL-UHFFFAOYSA-N
XLogP5.90
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid (CID 155285071) is 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid is CC(C)c1c(-c2ccc(OCC(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid?
The InChIKey is SGDGQDBHDJGZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15(2)26-25(16-3-9-20(10-4-16)33-14-24(31)32)21-12-22-17(13-28-29-22)11-23(21)30(26)19-7-5-18(27)6-8-19/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid?
2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid has a molecular weight of 443.48 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid is sourced from PubChem (CID 155285071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).