3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid

C22H18N2O7 — CID 4836271

IUPAC3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESO=C(COc1ccc2ccc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C22H18N2O7/c25-14-3-5-17-16(8-14)13(10-23-17)7-18(22(28)29)24-20(26)11-30-15-4-1-12-2-6-21(27)31-19(12)9-15/h1-6,8-10,18,23,25H,7,11H2,(H,24,26)(H,28,29)
InChIKeyOJKUBXKLEAFYTL-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.17
Rot. Bonds7

About 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid

3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid (PubChem CID 4836271) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
PubChem CID4836271
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESO=C(COc1ccc2ccc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C22H18N2O7/c25-14-3-5-17-16(8-14)13(10-23-17)7-18(22(28)29)24-20(26)11-30-15-4-1-12-2-6-21(27)31-19(12)9-15/h1-6,8-10,18,23,25H,7,11H2,(H,24,26)(H,28,29)
InChIKeyOJKUBXKLEAFYTL-UHFFFAOYSA-N
XLogP2.17
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid
CID 95374185
3-(5-hydroxy-1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 58677416
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]propanoic acid
CID 4834545
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
CID 124931905
3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
CID 4834479
(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoate
CID 6973504
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid (CID 4836271) is 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid is O=C(COc1ccc2ccc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.
What is the InChIKey of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The InChIKey is OJKUBXKLEAFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c25-14-3-5-17-16(8-14)13(10-23-17)7-18(22(28)29)24-20(26)11-30-15-4-1-12-2-6-21(27)31-19(12)9-15/h1-6,8-10,18,23,25H,7,11H2,(H,24,26)(H,28,29).
What are the key properties of 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid has a molecular weight of 422.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 4836271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).