(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid

C21H16N2O5 — CID 135531203

IUPAC(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H16N2O5/c24-19-14-6-2-4-8-18(14)28-21(27)15(19)11-23-17(20(25)26)9-12-10-22-16-7-3-1-5-13(12)16/h1-8,10-11,17,22,24H,9H2,(H,25,26)/b23-11+/t17-/m0/s1
InChIKeyXFCCRHQROIPFOX-HPMPDSITSA-N
MW376.37 g/mol
LogP3.09
Rot. Bonds5

About (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 135531203) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID135531203
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H16N2O5/c24-19-14-6-2-4-8-18(14)28-21(27)15(19)11-23-17(20(25)26)9-12-10-22-16-7-3-1-5-13(12)16/h1-8,10-11,17,22,24H,9H2,(H,25,26)/b23-11+/t17-/m0/s1
InChIKeyXFCCRHQROIPFOX-HPMPDSITSA-N
XLogP3.09
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[2-(1H-indol-3-yl)ethyliminomethyl]chromen-2-one
CID 135638614
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-oxidoazanium
CID 141482049
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
CID 7556703
methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid (CID 135531203) is (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)c2ccccc2oc1=O.
What is the InChIKey of (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XFCCRHQROIPFOX-HPMPDSITSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-19-14-6-2-4-8-18(14)28-21(27)15(19)11-23-17(20(25)26)9-12-10-22-16-7-3-1-5-13(12)16/h1-8,10-11,17,22,24H,9H2,(H,25,26)/b23-11+/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 376.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 135531203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).