(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile

C16H20N4O — CID 166761498

IUPAC(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile
SMILESN#CN1CCCC[C@H]1[C@@]1(CCN)C(=O)Nc2ccccc21
InChIInChI=1S/C16H20N4O/c17-9-8-16(14-7-3-4-10-20(14)11-18)12-5-1-2-6-13(12)19-15(16)21/h1-2,5-6,14H,3-4,7-10,17H2,(H,19,21)/t14-,16-/m0/s1
InChIKeyFQWLPEVSIQHTEG-HOCLYGCPSA-N
MW284.36 g/mol
LogP1.56
Rot. Bonds3

About (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile

(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile (PubChem CID 166761498) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile
PubChem CID166761498
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile
SMILESN#CN1CCCC[C@H]1[C@@]1(CCN)C(=O)Nc2ccccc21
InChIInChI=1S/C16H20N4O/c17-9-8-16(14-7-3-4-10-20(14)11-18)12-5-1-2-6-13(12)19-15(16)21/h1-2,5-6,14H,3-4,7-10,17H2,(H,19,21)/t14-,16-/m0/s1
InChIKeyFQWLPEVSIQHTEG-HOCLYGCPSA-N
XLogP1.56
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)-1H-indol-2-one
CID 11197752
3-(2-aminoethyl)-3-(3-cyclobutylidenepropyl)-1H-indol-2-one
CID 170065238
(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile
CID 135002693
(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
CID 101474693
1'-(cyclohexylmethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 134788957
spiro[1H-indole-3,3'-2,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine]-1',2-dione
CID 60526057
N-(2-aminoethyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
CID 134073266
1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 3042076
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
(3S)-3-[(3S,4aS,5R,6S,8aR)-6-hydroxy-2-isocyano-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-3-(2-azidoethyl)-1H-indol-2-one;carbon dioxide
CID 163635326
4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile
CID 53176982
(3S,3'R)-2-oxo-1'-(2,5,6-trimethylpyrimidin-4-yl)spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 124872060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile?
The IUPAC name of (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile (CID 166761498) is (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile.
What is the SMILES notation for (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile?
The canonical SMILES for (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile is N#CN1CCCC[C@H]1[C@@]1(CCN)C(=O)Nc2ccccc21.
What is the InChIKey of (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile?
The InChIKey is FQWLPEVSIQHTEG-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H20N4O/c17-9-8-16(14-7-3-4-10-20(14)11-18)12-5-1-2-6-13(12)19-15(16)21/h1-2,5-6,14H,3-4,7-10,17H2,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile?
(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 166761498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).