3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid

C17H17FN2O2 — CID 142112611

IUPAC3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid
SMILESC=C/C(=C\C=C(/C)F)c1n[nH]c2ccc(CCC(=O)O)cc12
InChIInChI=1S/C17H17FN2O2/c1-3-13(7-4-11(2)18)17-14-10-12(6-9-16(21)22)5-8-15(14)19-20-17/h3-5,7-8,10H,1,6,9H2,2H3,(H,19,20)(H,21,22)/b11-4+,13-7+
InChIKeyXIQPOMISLYOTKX-OSGQZJTPSA-N
MW300.33 g/mol
LogP4.02
Rot. Bonds6

About 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid

3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid (PubChem CID 142112611) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid
PubChem CID142112611
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid
SMILESC=C/C(=C\C=C(/C)F)c1n[nH]c2ccc(CCC(=O)O)cc12
InChIInChI=1S/C17H17FN2O2/c1-3-13(7-4-11(2)18)17-14-10-12(6-9-16(21)22)5-8-15(14)19-20-17/h3-5,7-8,10H,1,6,9H2,2H3,(H,19,20)(H,21,22)/b11-4+,13-7+
InChIKeyXIQPOMISLYOTKX-OSGQZJTPSA-N
XLogP4.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-yl-2H-indazol-5-yl)propanoic acid
CID 105491035
5-methyl-N-prop-2-enyl-1H-indazole-3-carboxamide
CID 78859111
ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole
CID 144593670
3-acetyl-1H-indazole-5-carbaldehyde
CID 169168282
3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid
CID 116994620
2-[3-(methylamino)-1H-indazol-5-yl]acetic acid
CID 174746431
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
5-prop-2-enyl-1H-indazol-3-amine
CID 58990870
3-(3-amino-1H-indazol-5-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 58985468
3-(ethylcarbamoyl)-1H-indazole-5-carboxylic acid
CID 70896193
3-(3-methyl-1H-indol-6-yl)propanoic acid
CID 117205078
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid (CID 142112611) is 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid is C=C/C(=C\C=C(/C)F)c1n[nH]c2ccc(CCC(=O)O)cc12.
What is the InChIKey of 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid?
The InChIKey is XIQPOMISLYOTKX-OSGQZJTPSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-3-13(7-4-11(2)18)17-14-10-12(6-9-16(21)22)5-8-15(14)19-20-17/h3-5,7-8,10H,1,6,9H2,2H3,(H,19,20)(H,21,22)/b11-4+,13-7+.
What are the key properties of 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid?
3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid has a molecular weight of 300.33 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid is sourced from PubChem (CID 142112611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).