3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid

C22H24N2O4 — CID 53263905

IUPAC3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
SMILESCC(C)c1cccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C22H24N2O4/c1-14(2)15-6-5-7-17(10-15)28-13-21(25)24-20(22(26)27)11-16-12-23-19-9-4-3-8-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJKBVVMBOVGNAAS-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.48
Rot. Bonds8

About 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid (PubChem CID 53263905) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
PubChem CID53263905
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
SMILESCC(C)c1cccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C22H24N2O4/c1-14(2)15-6-5-7-17(10-15)28-13-21(25)24-20(22(26)27)11-16-12-23-19-9-4-3-8-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJKBVVMBOVGNAAS-UHFFFAOYSA-N
XLogP3.48
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
CID 6972941
(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339892
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 91927906
3-(1H-indol-3-yl)-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]propanoic acid
CID 75531879
2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810032

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid (CID 53263905) is 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid is CC(C)c1cccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is JKBVVMBOVGNAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)15-6-5-7-17(10-15)28-13-21(25)24-20(22(26)27)11-16-12-23-19-9-4-3-8-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.48, 8 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-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 53263905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).