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

C21H20BrN3O — CID 118607035

IUPAC3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3Br)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20BrN3O/c1-21(2)10-16-18(17(26)11-21)20(24-13-6-4-3-5-7-13)19(25-16)14-8-9-23-12-15(14)22/h3-9,12,24-25H,10-11H2,1-2H3
InChIKeyGDLJEFQEZPFOPC-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.74
Rot. Bonds3

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

3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (PubChem CID 118607035) has the molecular formula C21H20BrN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
PubChem CID118607035
Molecular FormulaC21H20BrN3O
Molecular Weight410.32 g/mol
Exact Mass409.08
IUPAC Name3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3Br)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20BrN3O/c1-21(2)10-16-18(17(26)11-21)20(24-13-6-4-3-5-7-13)19(25-16)14-8-9-23-12-15(14)22/h3-9,12,24-25H,10-11H2,1-2H3
InChIKeyGDLJEFQEZPFOPC-UHFFFAOYSA-N
XLogP5.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (CID 118607035) is 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3Br)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The InChIKey is GDLJEFQEZPFOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O/c1-21(2)10-16-18(17(26)11-21)20(24-13-6-4-3-5-7-13)19(25-16)14-8-9-23-12-15(14)22/h3-9,12,24-25H,10-11H2,1-2H3.
What are the key properties of 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one has a molecular weight of 410.32 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(3-bromo-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118607035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).