2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C22H22ClN3O — CID 22714419

IUPAC2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCc1ccc(N)cc1CC(=O)N1CC=C(c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H22ClN3O/c1-14-2-4-18(24)10-16(14)11-22(27)26-8-6-15(7-9-26)20-13-25-21-12-17(23)3-5-19(20)21/h2-6,10,12-13,25H,7-9,11,24H2,1H3
InChIKeyNITKZKADHCHUAA-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.57
Rot. Bonds3

About 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 22714419) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID22714419
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCc1ccc(N)cc1CC(=O)N1CC=C(c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C22H22ClN3O/c1-14-2-4-18(24)10-16(14)11-22(27)26-8-6-15(7-9-26)20-13-25-21-12-17(23)3-5-19(20)21/h2-6,10,12-13,25H,7-9,11,24H2,1H3
InChIKeyNITKZKADHCHUAA-UHFFFAOYSA-N
XLogP4.57
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 113087076
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-methylphenyl)ethanone
CID 113086953
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113087088
1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086905
4-(5-amino-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66958274
2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 55733477
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(3-methylphenyl)ethanone
CID 113087040
[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 113087091
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
2-(6-chloro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110849782

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 22714419) is 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is Cc1ccc(N)cc1CC(=O)N1CC=C(c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NITKZKADHCHUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-14-2-4-18(24)10-16(14)11-22(27)26-8-6-15(7-9-26)20-13-25-21-12-17(23)3-5-19(20)21/h2-6,10,12-13,25H,7-9,11,24H2,1H3.
What are the key properties of 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 379.89 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)-1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 22714419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).