tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate

C16H18N2O4 — CID 10040581

IUPACtert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N2O4/c1-16(2,3)22-13(19)9-18-15(21)14(20)11-8-17-12-7-5-4-6-10(11)12/h4-8,17H,9H2,1-3H3,(H,18,21)
InChIKeyRBQYNSTYUHYBHQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate

tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate (PubChem CID 10040581) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
PubChem CID10040581
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nametert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H18N2O4/c1-16(2,3)22-13(19)9-18-15(21)14(20)11-8-17-12-7-5-4-6-10(11)12/h4-8,17H,9H2,1-3H3,(H,18,21)
InChIKeyRBQYNSTYUHYBHQ-UHFFFAOYSA-N
XLogP1.81
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
N-(2-cyanopropan-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 4618284
[4-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]-2-methyl-4-oxobutan-2-yl] acetate
CID 146169664
tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
CID 58283861
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283
2-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide
CID 144886365
tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
CID 160543716
N-(furan-3-ylmethyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11630378
phenyl 2-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]acetate
CID 10043843
2-(1H-indol-3-yl)-N-[2-(2-methylindol-1-yl)ethyl]-2-oxoacetamide
CID 20879509
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
N-methoxy-N-methyl-1H-indole-3-carboxamide
CID 23299589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate (CID 10040581) is tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate?
The InChIKey is RBQYNSTYUHYBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,3)22-13(19)9-18-15(21)14(20)11-8-17-12-7-5-4-6-10(11)12/h4-8,17H,9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate?
tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate has a molecular weight of 302.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate is sourced from PubChem (CID 10040581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).