3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid

C24H28N2O3 — CID 22559270

IUPAC3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OC3CCCCCC3)ccc21
InChIInChI=1S/C24H28N2O3/c1-26-22-11-10-18(15-19(22)16-25-26)21-14-17(9-13-24(27)28)8-12-23(21)29-20-6-4-2-3-5-7-20/h8,10-12,14-16,20H,2-7,9,13H2,1H3,(H,27,28)
InChIKeyZPATZIRDLFDLLQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.36
Rot. Bonds6

About 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid

3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid (PubChem CID 22559270) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid
PubChem CID22559270
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OC3CCCCCC3)ccc21
InChIInChI=1S/C24H28N2O3/c1-26-22-11-10-18(15-19(22)16-25-26)21-14-17(9-13-24(27)28)8-12-23(21)29-20-6-4-2-3-5-7-20/h8,10-12,14-16,20H,2-7,9,13H2,1H3,(H,27,28)
InChIKeyZPATZIRDLFDLLQ-UHFFFAOYSA-N
XLogP5.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558881
3-[4-cycloheptyloxy-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 22558657
methyl 3-[4-cyclopentyloxy-3-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68745059
3-[4-[2-(2-chlorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558732
methyl 3-[3-bromo-4-cyclopentyloxy-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68744547
3-[4-(cyclopentylamino)-2-methyl-5-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 71125077
3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
CID 22558653
3-[4-cyclopentyloxy-3-(3-methyl-2H-indazol-5-yl)phenyl]propanoic acid
CID 22558674
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828892
1-[[4-methoxy-3-(1-methylindazol-5-yl)phenyl]methyl]piperidine-4-carboxamide
CID 165418044
3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid
CID 22559146
3-[4-[(4-chlorophenyl)methoxy]-3-(1-ethylindazol-5-yl)phenyl]propanoic acid
CID 22559151

Frequently Asked Questions

What is the IUPAC name of 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid (CID 22559270) is 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid is Cn1ncc2cc(-c3cc(CCC(=O)O)ccc3OC3CCCCCC3)ccc21.
What is the InChIKey of 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid?
The InChIKey is ZPATZIRDLFDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-26-22-11-10-18(15-19(22)16-25-26)21-14-17(9-13-24(27)28)8-12-23(21)29-20-6-4-2-3-5-7-20/h8,10-12,14-16,20H,2-7,9,13H2,1H3,(H,27,28).
What are the key properties of 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid?
3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid has a molecular weight of 392.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cycloheptyloxy-3-(1-methylindazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22559270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).