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

C27H24FN3O3 — CID 155318033

IUPAC2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H24FN3O3/c1-15(2)27-26(21-10-16(11-25(32)33)4-9-24(21)34-3)20-13-22-17(14-29-30-22)12-23(20)31(27)19-7-5-18(28)6-8-19/h4-10,12-15H,11H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyZHCHKYIDQZVVAE-UHFFFAOYSA-N
MW457.51 g/mol
LogP6.07
Rot. Bonds6

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

2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid (PubChem CID 155318033) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid
PubChem CID155318033
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H24FN3O3/c1-15(2)27-26(21-10-16(11-25(32)33)4-9-24(21)34-3)20-13-22-17(14-29-30-22)12-23(20)31(27)19-7-5-18(28)6-8-19/h4-10,12-15H,11H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyZHCHKYIDQZVVAE-UHFFFAOYSA-N
XLogP6.07
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid (CID 155318033) is 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is ZHCHKYIDQZVVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-15(2)27-26(21-10-16(11-25(32)33)4-9-24(21)34-3)20-13-22-17(14-29-30-22)12-23(20)31(27)19-7-5-18(28)6-8-19/h4-10,12-15H,11H2,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 457.51 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 155318033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).