3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

C28H27N3O — CID 118613477

IUPAC3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Cc3ccccc3)c2)C1
InChIInChI=1S/C28H27N3O/c1-28(2)17-23-25(24(32)18-28)27(26(31-23)21-11-13-29-14-12-21)30-22-10-6-9-20(16-22)15-19-7-4-3-5-8-19/h3-14,16,30-31H,15,17-18H2,1-2H3
InChIKeyOLPVBEGYQZIPPT-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.57
Rot. Bonds5

About 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118613477) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118613477
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Cc3ccccc3)c2)C1
InChIInChI=1S/C28H27N3O/c1-28(2)17-23-25(24(32)18-28)27(26(31-23)21-11-13-29-14-12-21)30-22-10-6-9-20(16-22)15-19-7-4-3-5-8-19/h3-14,16,30-31H,15,17-18H2,1-2H3
InChIKeyOLPVBEGYQZIPPT-UHFFFAOYSA-N
XLogP6.57
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118613477) is 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Cc3ccccc3)c2)C1.
What is the InChIKey of 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is OLPVBEGYQZIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-28(2)17-23-25(24(32)18-28)27(26(31-23)21-11-13-29-14-12-21)30-22-10-6-9-20(16-22)15-19-7-4-3-5-8-19/h3-14,16,30-31H,15,17-18H2,1-2H3.
What are the key properties of 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 421.54 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118613477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).