3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid

C23H25NO3 — CID 22559146

IUPAC3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid
SMILESCC1CCC(Oc2ccc(CCC(=O)O)cc2-c2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C23H25NO3/c1-15-2-6-19(12-15)27-22-8-3-16(4-9-23(25)26)13-20(22)17-5-7-21-18(14-17)10-11-24-21/h3,5,7-8,10-11,13-15,19,24H,2,4,6,9,12H2,1H3,(H,25,26)
InChIKeyFDJWBSQJANGQNN-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.42
Rot. Bonds6

About 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid

3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid (PubChem CID 22559146) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid
PubChem CID22559146
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid
SMILESCC1CCC(Oc2ccc(CCC(=O)O)cc2-c2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C23H25NO3/c1-15-2-6-19(12-15)27-22-8-3-16(4-9-23(25)26)13-20(22)17-5-7-21-18(14-17)10-11-24-21/h3,5,7-8,10-11,13-15,19,24H,2,4,6,9,12H2,1H3,(H,25,26)
InChIKeyFDJWBSQJANGQNN-UHFFFAOYSA-N
XLogP5.42
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid?
The IUPAC name of 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid (CID 22559146) is 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid is CC1CCC(Oc2ccc(CCC(=O)O)cc2-c2ccc3[nH]ccc3c2)C1.
What is the InChIKey of 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid?
The InChIKey is FDJWBSQJANGQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15-2-6-19(12-15)27-22-8-3-16(4-9-23(25)26)13-20(22)17-5-7-21-18(14-17)10-11-24-21/h3,5,7-8,10-11,13-15,19,24H,2,4,6,9,12H2,1H3,(H,25,26).
What are the key properties of 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid?
3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-5-yl)-4-(3-methylcyclopentyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 22559146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).