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

C20H27N3O3 — CID 110806965

IUPAC5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CC(=O)N3)CC1
InChIInChI=1S/C20H27N3O3/c1-14(2)10-19(25)22-6-3-7-23(9-8-22)20(26)12-15-4-5-17-16(11-15)13-18(24)21-17/h4-5,11,14H,3,6-10,12-13H2,1-2H3,(H,21,24)
InChIKeyYIDJXMPAGBLTOR-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.83
Rot. Bonds4

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

5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one (PubChem CID 110806965) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
PubChem CID110806965
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CC(=O)N3)CC1
InChIInChI=1S/C20H27N3O3/c1-14(2)10-19(25)22-6-3-7-23(9-8-22)20(26)12-15-4-5-17-16(11-15)13-18(24)21-17/h4-5,11,14H,3,6-10,12-13H2,1-2H3,(H,21,24)
InChIKeyYIDJXMPAGBLTOR-UHFFFAOYSA-N
XLogP1.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

4-[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812997
5-[2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 110807421
5-(2-oxo-2-piperazin-1-ylethyl)-1,3-dihydroindol-2-one
CID 82301093
4-[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]piperazine-1-carbaldehyde
CID 110768084
6-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one
CID 110801831
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
2-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 82490915
6-[2-oxo-2-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 167776309
1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797362
N'-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)acetohydrazide
CID 116846191
methyl 4-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808899
N-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)acetohydrazide
CID 116844796

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one (CID 110806965) is 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one is CC(C)CC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CC(=O)N3)CC1.
What is the InChIKey of 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
The InChIKey is YIDJXMPAGBLTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)10-19(25)22-6-3-7-23(9-8-22)20(26)12-15-4-5-17-16(11-15)13-18(24)21-17/h4-5,11,14H,3,6-10,12-13H2,1-2H3,(H,21,24).
What are the key properties of 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one?
5-[2-[4-(3-methylbutanoyl)-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, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 110806965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).