[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate

C17H17N3O3 — CID 7466136

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1cc2ccccc2[nH]1)C1CC1
InChIInChI=1S/C17H17N3O3/c1-17(10-18,12-6-7-12)20-15(21)9-23-16(22)14-8-11-4-2-3-5-13(11)19-14/h2-5,8,12,19H,6-7,9H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyJTZYNPXYMFGYPE-QGZVFWFLSA-N
MW311.34 g/mol
LogP2.13
Rot. Bonds5

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 7466136) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID7466136
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1cc2ccccc2[nH]1)C1CC1
InChIInChI=1S/C17H17N3O3/c1-17(10-18,12-6-7-12)20-15(21)9-23-16(22)14-8-11-4-2-3-5-13(11)19-14/h2-5,8,12,19H,6-7,9H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyJTZYNPXYMFGYPE-QGZVFWFLSA-N
XLogP2.13
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203717
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-(cyclopentylamino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723573
[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-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541439
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619444
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1H-indole-2-carboxylate
CID 7466205
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate (CID 7466136) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate is C[C@](C#N)(NC(=O)COC(=O)c1cc2ccccc2[nH]1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is JTZYNPXYMFGYPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(10-18,12-6-7-12)20-15(21)9-23-16(22)14-8-11-4-2-3-5-13(11)19-14/h2-5,8,12,19H,6-7,9H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 7466136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).