ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate

C17H20N2O4 — CID 66881182

IUPACethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)N(C(C)=O)C(C)=O
InChIInChI=1S/C17H20N2O4/c1-4-23-17(22)16(19(11(2)20)12(3)21)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeyJORALPZLRKWJFE-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.04
Rot. Bonds5

About ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate

ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 66881182) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID66881182
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)N(C(C)=O)C(C)=O
InChIInChI=1S/C17H20N2O4/c1-4-23-17(22)16(19(11(2)20)12(3)21)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10,16,18H,4,9H2,1-3H3
InChIKeyJORALPZLRKWJFE-UHFFFAOYSA-N
XLogP2.04
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22296223
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
3-(2,2-diethoxyethyl)-1H-indole
CID 13270992
(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 19003144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate (CID 66881182) is ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)N(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is JORALPZLRKWJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-23-17(22)16(19(11(2)20)12(3)21)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10,16,18H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate?
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 66881182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).