3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid

C27H22N2O7 — CID 4834479

IUPAC3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
SMILESCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C27H22N2O7/c1-14(35-17-7-8-19-18-4-2-3-5-20(18)27(34)36-24(19)12-17)25(31)29-23(26(32)33)10-15-13-28-22-9-6-16(30)11-21(15)22/h2-9,11-14,23,28,30H,10H2,1H3,(H,29,31)(H,32,33)
InChIKeyMDKAWFIEKHSDSV-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.71
Rot. Bonds7

About 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid

3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid (PubChem CID 4834479) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
PubChem CID4834479
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
SMILESCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C27H22N2O7/c1-14(35-17-7-8-19-18-4-2-3-5-20(18)27(34)36-24(19)12-17)25(31)29-23(26(32)33)10-15-13-28-22-9-6-16(30)11-21(15)22/h2-9,11-14,23,28,30H,10H2,1H3,(H,29,31)(H,32,33)
InChIKeyMDKAWFIEKHSDSV-UHFFFAOYSA-N
XLogP3.71
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163358668
(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid
CID 95374185
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate
CID 6973028
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 4836271
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
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-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
(2S)-2-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 99781258

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid (CID 4834479) is 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid.
What is the SMILES notation for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The canonical SMILES for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid is CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.
What is the InChIKey of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The InChIKey is MDKAWFIEKHSDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-14(35-17-7-8-19-18-4-2-3-5-20(18)27(34)36-24(19)12-17)25(31)29-23(26(32)33)10-15-13-28-22-9-6-16(30)11-21(15)22/h2-9,11-14,23,28,30H,10H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid has a molecular weight of 486.48 g/mol, XLogP of 3.71, 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-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid is sourced from PubChem (CID 4834479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).