4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide

C22H27N3O4 — CID 91523991

IUPAC4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCC1(C)CC(=O)c2cc(O)n(-c3ccc(C(N)=O)c(NC4CCOCC4)c3)c2C1
InChIInChI=1S/C22H27N3O4/c1-22(2)11-18-16(19(26)12-22)10-20(27)25(18)14-3-4-15(21(23)28)17(9-14)24-13-5-7-29-8-6-13/h3-4,9-10,13,24,27H,5-8,11-12H2,1-2H3,(H2,23,28)
InChIKeyJXWZBTYYBKTQKX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.03
Rot. Bonds4

About 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide

4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 91523991) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID91523991
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCC1(C)CC(=O)c2cc(O)n(-c3ccc(C(N)=O)c(NC4CCOCC4)c3)c2C1
InChIInChI=1S/C22H27N3O4/c1-22(2)11-18-16(19(26)12-22)10-20(27)25(18)14-3-4-15(21(23)28)17(9-14)24-13-5-7-29-8-6-13/h3-4,9-10,13,24,27H,5-8,11-12H2,1-2H3,(H2,23,28)
InChIKeyJXWZBTYYBKTQKX-UHFFFAOYSA-N
XLogP3.03
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 59828733
2-(cyclohexylamino)-4-[2,6,6-tris(methylamino)-4-oxo-5,7-dihydroindol-1-yl]benzamide
CID 174552646
4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzene-1,2-dicarboxamide
CID 66953002
2-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856028
2-(pyridin-4-ylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952813
2-benzamido-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66953025
2-[(1-methylpiperidin-4-yl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952812
4-[2,2-dimethyl-4-oxo-6-(trifluoromethyl)-1,3-dihydrocarbazol-9-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 154242873
2-[2-(dimethylamino)ethylamino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952851
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952930

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide (CID 91523991) is 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide is CC1(C)CC(=O)c2cc(O)n(-c3ccc(C(N)=O)c(NC4CCOCC4)c3)c2C1.
What is the InChIKey of 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is JXWZBTYYBKTQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2)11-18-16(19(26)12-22)10-20(27)25(18)14-3-4-15(21(23)28)17(9-14)24-13-5-7-29-8-6-13/h3-4,9-10,13,24,27H,5-8,11-12H2,1-2H3,(H2,23,28).
What are the key properties of 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide?
4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 91523991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).