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

C28H24FN3O4 — CID 155318226

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H24FN3O4/c1-35-25-13-17(28(33)34)2-7-21(25)26-22-14-23-18(15-30-31-23)12-24(22)32(20-5-3-19(29)4-6-20)27(26)16-8-10-36-11-9-16/h2-7,12-16H,8-11H2,1H3,(H,30,31)(H,33,34)
InChIKeyDZSFIHVAJCAICY-UHFFFAOYSA-N
MW485.52 g/mol
LogP5.91
Rot. Bonds5

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

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid (PubChem CID 155318226) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
PubChem CID155318226
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H24FN3O4/c1-35-25-13-17(28(33)34)2-7-21(25)26-22-14-23-18(15-30-31-23)12-24(22)32(20-5-3-19(29)4-6-20)27(26)16-8-10-36-11-9-16/h2-7,12-16H,8-11H2,1H3,(H,30,31)(H,33,34)
InChIKeyDZSFIHVAJCAICY-UHFFFAOYSA-N
XLogP5.91
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indazol-2-yl]methyl]benzoic acid
CID 155564271
US20250289804, Example 4
CID 166158385
US20250289804, Example 1
CID 166158533
US20250289804, Example 7
CID 177858805
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid
CID 146000639
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077735
N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077736
13-cyclohexyl-6-[4-ethoxycarbonyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 59133960
3-(3,5-Dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-8-methoxypyrido[3,2-b]indole-7-carboxylic acid
CID 118196522
15-[4-(6-Fluoronaphthalen-1-yl)oxybutan-2-yl]-3,19-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 132161316
3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-4-fluoro-5-(1-methylindazol-6-yl)benzoic acid
CID 141736360
2-[(Z)-[amino-[4-(2-fluorophenoxy)-3-methylphenyl]hydrazinylidene]methyl]-1-[6-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]prop-2-en-1-one
CID 145211874

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid (CID 155318226) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
The InChIKey is DZSFIHVAJCAICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-35-25-13-17(28(33)34)2-7-21(25)26-22-14-23-18(15-30-31-23)12-24(22)32(20-5-3-19(29)4-6-20)27(26)16-8-10-36-11-9-16/h2-7,12-16H,8-11H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid has a molecular weight of 485.52 g/mol, XLogP of 5.91, 5 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-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 155318226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).