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

C21H20FN3O2 — CID 146486204

IUPAC3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyPNAXQZVZZZFWDG-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.79
Rot. Bonds5

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

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486204) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146486204
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyPNAXQZVZZZFWDG-UHFFFAOYSA-N
XLogP4.79
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate
CID 155151781
7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid
CID 164617273
3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 91550688
2-(4-Fluoro-1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indol-3-yl)acetic acid
CID 117977076
4-(4-(6-fluoro-1H-indol-3-yl)-1H-pyrazol-1-yl)cyclohexane carboxylic acid
CID 118064827
3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486212
6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486221
1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-one
CID 146486226
Tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486235
methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486238
6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486239

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]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486204) is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is PNAXQZVZZZFWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 365.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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]propanoic acid is sourced from PubChem (CID 146486204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).