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

C21H18FN3O2 — CID 146522783

IUPAC3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid
SMILESC=C(C)c1c(CCC(=O)O)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2/c1-12(2)21-16(7-8-20(26)27)17-9-13-11-23-24-18(13)10-19(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)
InChIKeyXWZZIRBDAZNZPD-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.70
Rot. Bonds5

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

3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid (PubChem CID 146522783) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid
PubChem CID146522783
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid
SMILESC=C(C)c1c(CCC(=O)O)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2/c1-12(2)21-16(7-8-20(26)27)17-9-13-11-23-24-18(13)10-19(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)
InChIKeyXWZZIRBDAZNZPD-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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Related Compounds

3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid
CID 146486304
3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid
CID 146522088
4-[5-(4-fluorophenyl)-6-trimethylsilyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155640255
7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
CID 146486297
3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide
CID 146486267
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146522245
4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318060
3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine
CID 146522000
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid
CID 162091667
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 166782505
4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318021

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid?
The IUPAC name of 3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid (CID 146522783) is 3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid?
The canonical SMILES for 3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid is C=C(C)c1c(CCC(=O)O)c2cc3cn[nH]c3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid?
The InChIKey is XWZZIRBDAZNZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-12(2)21-16(7-8-20(26)27)17-9-13-11-23-24-18(13)10-19(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-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid?
3-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-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-[7-(4-fluorophenyl)-6-prop-1-en-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid is sourced from PubChem (CID 146522783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).