3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid

C25H30N2O3 — CID 22559279

IUPAC3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid
SMILESCCn1ccc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21
InChIInChI=1S/C25H30N2O3/c1-2-27-13-12-19-16-18(9-10-23(19)27)21-14-17(8-11-24(28)29)15-22(26)25(21)30-20-6-4-3-5-7-20/h9-10,12-16,20H,2-8,11,26H2,1H3,(H,28,29)
InChIKeyOVTPEFPZCXTZMX-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.64
Rot. Bonds7

About 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid

3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid (PubChem CID 22559279) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid
PubChem CID22559279
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid
SMILESCCn1ccc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21
InChIInChI=1S/C25H30N2O3/c1-2-27-13-12-19-16-18(9-10-23(19)27)21-14-17(8-11-24(28)29)15-22(26)25(21)30-20-6-4-3-5-7-20/h9-10,12-16,20H,2-8,11,26H2,1H3,(H,28,29)
InChIKeyOVTPEFPZCXTZMX-UHFFFAOYSA-N
XLogP5.64
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid (CID 22559279) is 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid is CCn1ccc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21.
What is the InChIKey of 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid?
The InChIKey is OVTPEFPZCXTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-27-13-12-19-16-18(9-10-23(19)27)21-14-17(8-11-24(28)29)15-22(26)25(21)30-20-6-4-3-5-7-20/h9-10,12-16,20H,2-8,11,26H2,1H3,(H,28,29).
What are the key properties of 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid?
3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-cyclohexyloxy-5-(1-ethylindol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22559279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).