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

C26H22FN3O3 — CID 155318069

IUPAC5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O
InChIInChI=1S/C26H22FN3O3/c1-14(2)25-24(15-4-9-23(33-3)20(10-15)26(31)32)19-12-21-16(13-28-29-21)11-22(19)30(25)18-7-5-17(27)6-8-18/h4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyCPTFNYRTCJZXBC-UHFFFAOYSA-N
MW443.48 g/mol
LogP6.14
Rot. Bonds5

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

5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid (PubChem CID 155318069) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
PubChem CID155318069
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O
InChIInChI=1S/C26H22FN3O3/c1-14(2)25-24(15-4-9-23(33-3)20(10-15)26(31)32)19-12-21-16(13-28-29-21)11-22(19)30(25)18-7-5-17(27)6-8-18/h4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyCPTFNYRTCJZXBC-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 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid (CID 155318069) is 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid is COc1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O.
What is the InChIKey of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The InChIKey is CPTFNYRTCJZXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-14(2)25-24(15-4-9-23(33-3)20(10-15)26(31)32)19-12-21-16(13-28-29-21)11-22(19)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 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
5-[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 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 155318069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).