(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate

C24H21N2O6- — CID 6973028

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate
SMILESCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])ccc12
InChIInChI=1S/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/p-1/t14-,20+/m1/s1
InChIKeyNHPPCDZCRMDZNC-VLIAUNLRSA-M
MW433.44 g/mol
LogP1.83
Rot. Bonds7

About (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate

(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate (PubChem CID 6973028) has the molecular formula C24H21N2O6- and a molecular weight of 433.44 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate
PubChem CID6973028
Molecular FormulaC24H21N2O6-
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate
SMILESCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])ccc12
InChIInChI=1S/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/p-1/t14-,20+/m1/s1
InChIKeyNHPPCDZCRMDZNC-VLIAUNLRSA-M
XLogP1.83
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163358668
(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoate
CID 6973504
7-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 40612955
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
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-[(5-methylfuran-2-carbonyl)amino]propanoate
CID 6923792
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxochromen-7-yl)oxypropanamide
CID 7094958
(2R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxochromen-7-yl)oxypropanamide
CID 7094961
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate (CID 6973028) is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate is Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])ccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate?
The InChIKey is NHPPCDZCRMDZNC-VLIAUNLRSA-M. The full InChI is InChI=1S/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/p-1/t14-,20+/m1/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate?
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate has a molecular weight of 433.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate is sourced from PubChem (CID 6973028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).