2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C23H19ClN2O7 — CID 6216930

IUPAC2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1c(CC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C23H19ClN2O7/c1-10-13-6-16(24)19(28)8-20(13)33-23(32)14(10)7-21(29)26-18(22(30)31)4-11-9-25-17-3-2-12(27)5-15(11)17/h2-3,5-6,8-9,18,25,27-28H,4,7H2,1H3,(H,26,29)(H,30,31)
InChIKeyJDDAUKAMVBUOSF-UHFFFAOYSA-N
MW470.87 g/mol
LogP3.00
Rot. Bonds6

About 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 6216930) has the molecular formula C23H19ClN2O7 and a molecular weight of 470.87 g/mol. Its IUPAC name is 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID6216930
Molecular FormulaC23H19ClN2O7
Molecular Weight470.87 g/mol
Exact Mass470.09
IUPAC Name2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1c(CC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C23H19ClN2O7/c1-10-13-6-16(24)19(28)8-20(13)33-23(32)14(10)7-21(29)26-18(22(30)31)4-11-9-25-17-3-2-12(27)5-15(11)17/h2-3,5-6,8-9,18,25,27-28H,4,7H2,1H3,(H,26,29)(H,30,31)
InChIKeyJDDAUKAMVBUOSF-UHFFFAOYSA-N
XLogP3.00
TPSA152.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4836753
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4835692
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 3779151
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070
3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
CID 4834479
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 6216930) is 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is Cc1c(CC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is JDDAUKAMVBUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7/c1-10-13-6-16(24)19(28)8-20(13)33-23(32)14(10)7-21(29)26-18(22(30)31)4-11-9-25-17-3-2-12(27)5-15(11)17/h2-3,5-6,8-9,18,25,27-28H,4,7H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 470.87 g/mol, XLogP of 3.00, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 6216930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).