5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one

C20H27N3O3 — CID 110807421

IUPAC5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CC(=O)N3)CC1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)19(26)23-8-4-7-22(9-10-23)18(25)12-14-5-6-16-15(11-14)13-17(24)21-16/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,21,24)
InChIKeyPECJCCMFJJKLCQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.83
Rot. Bonds2

About 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one

5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one (PubChem CID 110807421) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
PubChem CID110807421
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CC(=O)N3)CC1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)19(26)23-8-4-7-22(9-10-23)18(25)12-14-5-6-16-15(11-14)13-17(24)21-16/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,21,24)
InChIKeyPECJCCMFJJKLCQ-UHFFFAOYSA-N
XLogP1.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 110806965
5-(2-oxo-2-piperazin-1-ylethyl)-1,3-dihydroindol-2-one
CID 82301093
4-[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812997
4-[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]piperazine-1-carbaldehyde
CID 110768084
5-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3,3-dimethyl-1H-indol-2-one
CID 110801562
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525
1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807403
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
2-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 82490915
6-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one
CID 110801831
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one (CID 110807421) is 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one is CC(C)(C)C(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CC(=O)N3)CC1.
What is the InChIKey of 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
The InChIKey is PECJCCMFJJKLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)19(26)23-8-4-7-22(9-10-23)18(25)12-14-5-6-16-15(11-14)13-17(24)21-16/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,21,24).
What are the key properties of 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one has a molecular weight of 357.45 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 110807421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).