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

C21H18FN3O2 — CID 146486319

IUPAC3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESC=C(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2/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/h3-6,9-11H,1,7-8H2,2H3,(H,23,24)(H,26,27)
InChIKeyQDIOQAHNRZIAEL-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.70
Rot. Bonds5

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

3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486319) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146486319
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESC=C(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2/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/h3-6,9-11H,1,7-8H2,2H3,(H,23,24)(H,26,27)
InChIKeyQDIOQAHNRZIAEL-UHFFFAOYSA-N
XLogP4.70
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486319) is 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is C=C(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is QDIOQAHNRZIAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/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/h3-6,9-11H,1,7-8H2,2H3,(H,23,24)(H,26,27).
What are the key properties of 3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 363.39 g/mol, XLogP of 4.70, 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-prop-1-en-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).