3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

C21H20ClN3O — CID 118606742

IUPAC3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(Cl)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20ClN3O/c1-21(2)11-15-18(16(26)12-21)20(24-14-6-4-3-5-7-14)19(25-15)13-8-9-23-17(22)10-13/h3-10,24-25H,11-12H2,1-2H3
InChIKeyQSADQDUSXGXSJJ-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.63
Rot. Bonds3

About 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606742) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
PubChem CID118606742
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccnc(Cl)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20ClN3O/c1-21(2)11-15-18(16(26)12-21)20(24-14-6-4-3-5-7-14)19(25-15)13-8-9-23-17(22)10-13/h3-10,24-25H,11-12H2,1-2H3
InChIKeyQSADQDUSXGXSJJ-UHFFFAOYSA-N
XLogP5.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one with MolForge

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Related Compounds

3-anilino-2-[2-(dimethylamino)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 118606744
cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118613218
3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118607222
6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118607314
3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118613477
3-anilino-6,6-dimethyl-2-(3-methyl-4-pyridinyl)-5,7-dihydro-1H-indol-4-one
CID 118607239
3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 118607035
3-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]benzonitrile
CID 118606824
6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one
CID 118606762
2-(2-amino-4-pyridinyl)-3-anilino-6-methyl-1,5,6,7-tetrahydroindol-4-one
CID 134582000
3-[3-(1-hydroxypropyl)anilino]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118606985
3-anilino-2-(2,6-dichloro-4-pyridinyl)-1,5,6,7-tetrahydroindol-4-one
CID 118607174

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (CID 118606742) is 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccnc(Cl)c3)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The InChIKey is QSADQDUSXGXSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-21(2)11-15-18(16(26)12-21)20(24-14-6-4-3-5-7-14)19(25-15)13-8-9-23-17(22)10-13/h3-10,24-25H,11-12H2,1-2H3.
What are the key properties of 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one has a molecular weight of 365.86 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(2-chloro-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).