2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H22N2O5 — CID 91927906

IUPAC2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(COc1ccc2c(c1)C(O)CC2)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H22N2O5/c25-20-8-6-13-5-7-15(10-17(13)20)29-12-21(26)24-19(22(27)28)9-14-11-23-18-4-2-1-3-16(14)18/h1-5,7,10-11,19-20,23,25H,6,8-9,12H2,(H,24,26)(H,27,28)
InChIKeyUSMHTIJLBVVEGH-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.34
Rot. Bonds7

About 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 91927906) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID91927906
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(COc1ccc2c(c1)C(O)CC2)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H22N2O5/c25-20-8-6-13-5-7-15(10-17(13)20)29-12-21(26)24-19(22(27)28)9-14-11-23-18-4-2-1-3-16(14)18/h1-5,7,10-11,19-20,23,25H,6,8-9,12H2,(H,24,26)(H,27,28)
InChIKeyUSMHTIJLBVVEGH-UHFFFAOYSA-N
XLogP2.34
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
3-(1H-indol-3-yl)-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]propanoic acid
CID 75531879
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(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
3-(1H-indol-3-yl)-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]propanoic acid
CID 119201635
(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
CID 124931905
(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 125131570
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 91927906) is 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(COc1ccc2c(c1)C(O)CC2)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is USMHTIJLBVVEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-20-8-6-13-5-7-15(10-17(13)20)29-12-21(26)24-19(22(27)28)9-14-11-23-18-4-2-1-3-16(14)18/h1-5,7,10-11,19-20,23,25H,6,8-9,12H2,(H,24,26)(H,27,28).
What are the key properties of 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 91927906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).