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'}

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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).