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

C26H22FN3O3 — CID 155317799

IUPAC3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H22FN3O3/c1-14(2)24-23(18-5-4-6-19(26(31)32)25(18)33-3)20-12-21-15(13-28-29-21)11-22(20)30(24)17-9-7-16(27)8-10-17/h4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyHDMNUBOLECWYBM-UHFFFAOYSA-N
MW443.48 g/mol
LogP6.14
Rot. Bonds5

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

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid (PubChem CID 155317799) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
PubChem CID155317799
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H22FN3O3/c1-14(2)24-23(18-5-4-6-19(26(31)32)25(18)33-3)20-12-21-15(13-28-29-21)11-22(20)30(24)17-9-7-16(27)8-10-17/h4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyHDMNUBOLECWYBM-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid (CID 155317799) is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
The InChIKey is HDMNUBOLECWYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-14(2)24-23(18-5-4-6-19(26(31)32)25(18)33-3)20-12-21-15(13-28-29-21)11-22(20)30(24)17-9-7-16(27)8-10-17/h4-14H,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid?
3-[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 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 155317799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).