3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile

C14H13N5O — CID 135747128

IUPAC3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile
SMILESN#CCCN(CCC#N)/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C14H13N5O/c15-7-3-9-19(10-4-8-16)18-13-11-5-1-2-6-12(11)17-14(13)20/h1-2,5-6H,3-4,9-10H2,(H,17,18,20)
InChIKeyPCYZMNHRXRVDSW-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.47
Rot. Bonds5

About 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile

3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile (PubChem CID 135747128) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile
PubChem CID135747128
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile
SMILESN#CCCN(CCC#N)/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C14H13N5O/c15-7-3-9-19(10-4-8-16)18-13-11-5-1-2-6-12(11)17-14(13)20/h1-2,5-6H,3-4,9-10H2,(H,17,18,20)
InChIKeyPCYZMNHRXRVDSW-UHFFFAOYSA-N
XLogP1.47
TPSA92.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 136914456
1,3-dimethyl-1-[(E)-(2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 136665063
2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135484693
3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile
CID 94178554
3-[N-methyl-4-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)anilino]propanenitrile
CID 47006447
1H-quinoline-2,3,4-trione;hydrate
CID 91665944
3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile
CID 121224563
3-(2-iodophenyl)imino-1H-indol-2-one
CID 135454715
3-(4-iodophenyl)imino-1H-indol-2-one
CID 135411934
3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one
CID 139084077
N-(2-cyanoethyl)-N-[[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
CID 3992138

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile (CID 135747128) is 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile is N#CCCN(CCC#N)/N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile?
The InChIKey is PCYZMNHRXRVDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-7-3-9-19(10-4-8-16)18-13-11-5-1-2-6-12(11)17-14(13)20/h1-2,5-6H,3-4,9-10H2,(H,17,18,20).
What are the key properties of 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile?
3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile has a molecular weight of 267.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile is sourced from PubChem (CID 135747128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).