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

C27H25N3O2 — CID 118607314

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C27H25N3O2/c1-27(2)16-22-24(23(31)17-27)26(25(30-22)18-11-13-28-14-12-18)29-19-7-6-10-21(15-19)32-20-8-4-3-5-9-20/h3-15,29-30H,16-17H2,1-2H3
InChIKeyBWEYMMOANUEALY-UHFFFAOYSA-N
MW423.52 g/mol
LogP6.77
Rot. Bonds5

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

6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118607314) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118607314
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C27H25N3O2/c1-27(2)16-22-24(23(31)17-27)26(25(30-22)18-11-13-28-14-12-18)29-19-7-6-10-21(15-19)32-20-8-4-3-5-9-20/h3-15,29-30H,16-17H2,1-2H3
InChIKeyBWEYMMOANUEALY-UHFFFAOYSA-N
XLogP6.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118607314) is 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is BWEYMMOANUEALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-27(2)16-22-24(23(31)17-27)26(25(30-22)18-11-13-28-14-12-18)29-19-7-6-10-21(15-19)32-20-8-4-3-5-9-20/h3-15,29-30H,16-17H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 423.52 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(3-phenoxyanilino)-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118607314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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