[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate

C18H17N3O5 — CID 7804473

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@](C#N)(NC(=O)COC(=O)CN1C(=O)C(=O)c2ccccc21)C1CC1
InChIInChI=1S/C18H17N3O5/c1-18(10-19,11-6-7-11)20-14(22)9-26-15(23)8-21-13-5-3-2-4-12(13)16(24)17(21)25/h2-5,11H,6-9H2,1H3,(H,20,22)/t18-/m1/s1
InChIKeyDZOIGZRCVICWQH-GOSISDBHSA-N
MW355.35 g/mol
LogP0.57
Rot. Bonds6

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 7804473) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID7804473
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESC[C@](C#N)(NC(=O)COC(=O)CN1C(=O)C(=O)c2ccccc21)C1CC1
InChIInChI=1S/C18H17N3O5/c1-18(10-19,11-6-7-11)20-14(22)9-26-15(23)8-21-13-5-3-2-4-12(13)16(24)17(21)25/h2-5,11H,6-9H2,1H3,(H,20,22)/t18-/m1/s1
InChIKeyDZOIGZRCVICWQH-GOSISDBHSA-N
XLogP0.57
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609982
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804477
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691331
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804539
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938006
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate (CID 7804473) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate is C[C@](C#N)(NC(=O)COC(=O)CN1C(=O)C(=O)c2ccccc21)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is DZOIGZRCVICWQH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-18(10-19,11-6-7-11)20-14(22)9-26-15(23)8-21-13-5-3-2-4-12(13)16(24)17(21)25/h2-5,11H,6-9H2,1H3,(H,20,22)/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 355.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 7804473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).