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

C23H21N3O2 — CID 118607204

IUPAC3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc3ccoc3c2)C1
InChIInChI=1S/C23H21N3O2/c1-23(2)12-17-20(18(27)13-23)22(21(26-17)15-5-8-24-9-6-15)25-16-4-3-14-7-10-28-19(14)11-16/h3-11,25-26H,12-13H2,1-2H3
InChIKeyDMVGNTIASNCYEF-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.72
Rot. Bonds3

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

3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118607204) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118607204
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc3ccoc3c2)C1
InChIInChI=1S/C23H21N3O2/c1-23(2)12-17-20(18(27)13-23)22(21(26-17)15-5-8-24-9-6-15)25-16-4-3-14-7-10-28-19(14)11-16/h3-11,25-26H,12-13H2,1-2H3
InChIKeyDMVGNTIASNCYEF-UHFFFAOYSA-N
XLogP5.72
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118607204) is 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc3ccoc3c2)C1.
What is the InChIKey of 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is DMVGNTIASNCYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-23(2)12-17-20(18(27)13-23)22(21(26-17)15-5-8-24-9-6-15)25-16-4-3-14-7-10-28-19(14)11-16/h3-11,25-26H,12-13H2,1-2H3.
What are the key properties of 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 371.44 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-6-ylamino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118607204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).