3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid

C20H26N2O4 — CID 119201635

IUPAC3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid
SMILESCC1CCCCC1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H26N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h3-4,7-8,11,13,17-18,21H,2,5-6,9-10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyGRYGAOAVCSACFX-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.88
Rot. Bonds7

About 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid (PubChem CID 119201635) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid
PubChem CID119201635
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid
SMILESCC1CCCCC1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H26N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h3-4,7-8,11,13,17-18,21H,2,5-6,9-10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyGRYGAOAVCSACFX-UHFFFAOYSA-N
XLogP2.88
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid (CID 119201635) is 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid is CC1CCCCC1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid?
The InChIKey is GRYGAOAVCSACFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h3-4,7-8,11,13,17-18,21H,2,5-6,9-10,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 119201635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).