1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile

C18H21N5O — CID 139398751

IUPAC1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCc2ccc(C#N)cc21
InChIInChI=1S/C18H21N5O/c1-12(24)22-7-6-16(21-2)15(11-22)18(20)23-8-5-14-4-3-13(10-19)9-17(14)23/h3-4,9,20-21H,5-8,11H2,1-2H3/b20-18+
InChIKeyYZDOUBHAEJHFBG-CZIZESTLSA-N
MW323.40 g/mol
LogP1.62
Rot. Bonds2

About 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile

1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile (PubChem CID 139398751) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile.

Molecular Properties

Compound Name1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile
PubChem CID139398751
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile
SMILES[H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCc2ccc(C#N)cc21
InChIInChI=1S/C18H21N5O/c1-12(24)22-7-6-16(21-2)15(11-22)18(20)23-8-5-14-4-3-13(10-19)9-17(14)23/h3-4,9,20-21H,5-8,11H2,1-2H3/b20-18+
InChIKeyYZDOUBHAEJHFBG-CZIZESTLSA-N
XLogP1.62
TPSA83.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-indole-6-carbonitrile
CID 90232044
1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091640
1-[4-(methylamino)-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176982401
1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176982445
3-[[5-fluoro-2-(methylamino)-4-[(2E)-penta-2,4-dien-2-yl]benzenecarboximidoyl]-formylamino]-N-methylpropanamide
CID 178707166
1-(Piperidin-4-yl)-6-acetamidomethylindoline
CID 22038275
(2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
CID 50995001
(3R)-1-acetyl-3-amino-2,3-dihydroindole-6-carbonitrile
CID 58686425
(3S)-1-acetyl-3-amino-2,3-dihydroindole-6-carbonitrile
CID 58686692
1-Acetyl-3-amino-2,3-dihydroindole-6-carbonitrile
CID 58687036
1-[6-[3-(3-Aminopropylamino)phenyl]-2,3-dihydroindol-1-yl]ethanone
CID 70206082
N-[1-[[4-(cyanomethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811925

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile?
The IUPAC name of 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile (CID 139398751) is 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile.
What is the SMILES notation for 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile?
The canonical SMILES for 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile is [H]/N=C(\C1=C(NC)CCN(C(C)=O)C1)N1CCc2ccc(C#N)cc21.
What is the InChIKey of 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile?
The InChIKey is YZDOUBHAEJHFBG-CZIZESTLSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12(24)22-7-6-16(21-2)15(11-22)18(20)23-8-5-14-4-3-13(10-19)9-17(14)23/h3-4,9,20-21H,5-8,11H2,1-2H3/b20-18+.
What are the key properties of 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile?
1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-2,3-dihydroindole-6-carbonitrile is sourced from PubChem (CID 139398751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).