2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C25H24N2O6 — CID 6070525

IUPAC2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C25H24N2O6/c1-13-16-7-9-21(28)14(2)23(16)33-25(32)17(13)8-10-22(29)27-20(24(30)31)11-15-12-26-19-6-4-3-5-18(15)19/h3-7,9,12,20,26,28H,8,10-11H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyWOWPBVQNTGJSIH-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.34
Rot. Bonds7

About 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 6070525) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID6070525
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C25H24N2O6/c1-13-16-7-9-21(28)14(2)23(16)33-25(32)17(13)8-10-22(29)27-20(24(30)31)11-15-12-26-19-6-4-3-5-18(15)19/h3-7,9,12,20,26,28H,8,10-11H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyWOWPBVQNTGJSIH-UHFFFAOYSA-N
XLogP3.34
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 6217102
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
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
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 6070525) is 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid is Cc1c(CCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WOWPBVQNTGJSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-13-16-7-9-21(28)14(2)23(16)33-25(32)17(13)8-10-22(29)27-20(24(30)31)11-15-12-26-19-6-4-3-5-18(15)19/h3-7,9,12,20,26,28H,8,10-11H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 448.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 6070525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).