ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate

C17H20N2O4 — CID 24847657

IUPACethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C(=O)c1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C17H20N2O4/c1-4-23-17(22)14(10(2)3)19-16(21)15(20)12-9-18-13-8-6-5-7-11(12)13/h5-10,14,18H,4H2,1-3H3,(H,19,21)
InChIKeyTYWWKQFCOVQASG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.05
Rot. Bonds6

About ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate

ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate (PubChem CID 24847657) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate
PubChem CID24847657
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C(=O)c1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C17H20N2O4/c1-4-23-17(22)14(10(2)3)19-16(21)15(20)12-9-18-13-8-6-5-7-11(12)13/h5-10,14,18H,4H2,1-3H3,(H,19,21)
InChIKeyTYWWKQFCOVQASG-UHFFFAOYSA-N
XLogP2.05
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate (CID 24847657) is ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate is CCOC(=O)C(NC(=O)C(=O)c1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate?
The InChIKey is TYWWKQFCOVQASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-23-17(22)14(10(2)3)19-16(21)15(20)12-9-18-13-8-6-5-7-11(12)13/h5-10,14,18H,4H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate?
ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate has a molecular weight of 316.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 24847657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).