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

C26H22FN3O3 — CID 155318072

IUPAC4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1C(=O)O
InChIInChI=1S/C26H22FN3O3/c1-14(2)25-24(15-4-9-19(26(31)32)23(11-15)33-3)20-12-21-16(13-28-29-21)10-22(20)30(25)18-7-5-17(27)6-8-18/h4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyMENKMYSFLWDXSD-UHFFFAOYSA-N
MW443.48 g/mol
LogP6.14
Rot. Bonds5

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

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid (PubChem CID 155318072) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
PubChem CID155318072
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1C(=O)O
InChIInChI=1S/C26H22FN3O3/c1-14(2)25-24(15-4-9-19(26(31)32)23(11-15)33-3)20-12-21-16(13-28-29-21)10-22(20)30(25)18-7-5-17(27)6-8-18/h4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyMENKMYSFLWDXSD-UHFFFAOYSA-N
XLogP6.14
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 56.14
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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid (CID 155318072) is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid is COc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc1C(=O)O.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The InChIKey is MENKMYSFLWDXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-14(2)25-24(15-4-9-19(26(31)32)23(11-15)33-3)20-12-21-16(13-28-29-21)10-22(20)30(25)18-7-5-17(27)6-8-18/h4-14H,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid has a molecular weight of 443.48 g/mol, XLogP of 6.14, 5 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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 155318072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).