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

C28H26FN3O4 — CID 155318006

IUPAC4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H26FN3O4/c1-16(2)27-26(21-9-4-17(28(33)34)13-25(21)36-11-10-35-3)22-14-23-18(15-30-31-23)12-24(22)32(27)20-7-5-19(29)6-8-20/h4-9,12-16H,10-11H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyODENWECIMVJSHW-UHFFFAOYSA-N
MW487.53 g/mol
LogP6.16
Rot. Bonds8

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

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid (PubChem CID 155318006) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid
PubChem CID155318006
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H26FN3O4/c1-16(2)27-26(21-9-4-17(28(33)34)13-25(21)36-11-10-35-3)22-14-23-18(15-30-31-23)12-24(22)32(27)20-7-5-19(29)6-8-20/h4-9,12-16H,10-11H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyODENWECIMVJSHW-UHFFFAOYSA-N
XLogP6.16
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-3-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid (CID 155318006) is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid is COCCOc1cc(C(=O)O)ccc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid?
The InChIKey is ODENWECIMVJSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-16(2)27-26(21-9-4-17(28(33)34)13-25(21)36-11-10-35-3)22-14-23-18(15-30-31-23)12-24(22)32(27)20-7-5-19(29)6-8-20/h4-9,12-16H,10-11H2,1-3H3,(H,30,31)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid?
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid has a molecular weight of 487.53 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 155318006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).