1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one

C25H29N3O3 — CID 53057472

IUPAC1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)C(C)(C)c4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-17-5-10-22-21(15-17)25(3,4)24(31)28(22)16-23(30)27-13-11-26(12-14-27)20-8-6-19(7-9-20)18(2)29/h5-10,15H,11-14,16H2,1-4H3
InChIKeyAGHXBBZGTNDTAB-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one

1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one (PubChem CID 53057472) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one
PubChem CID53057472
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)C(C)(C)c4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-17-5-10-22-21(15-17)25(3,4)24(31)28(22)16-23(30)27-13-11-26(12-14-27)20-8-6-19(7-9-20)18(2)29/h5-10,15H,11-14,16H2,1-4H3
InChIKeyAGHXBBZGTNDTAB-UHFFFAOYSA-N
XLogP3.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 72924241
3,3-dimethyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indol-2-one
CID 58834365
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
3,3-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
CID 51691258
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
CID 46857251
3,3-dimethyl-1-(2-morpholin-4-yl-2-oxoethyl)-5-morpholin-4-ylsulfonylindol-2-one
CID 50767788
5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one
CID 84758344
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-piperazin-1-ylethanone
CID 143404062
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2525446
5-bromo-3,3-dimethyl-1-(2-oxopropyl)indol-2-one
CID 170376462

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one?
The IUPAC name of 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one (CID 53057472) is 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one.
What is the SMILES notation for 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one?
The canonical SMILES for 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one is CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)C(C)(C)c4cc(C)ccc43)CC2)cc1.
What is the InChIKey of 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one?
The InChIKey is AGHXBBZGTNDTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-5-10-22-21(15-17)25(3,4)24(31)28(22)16-23(30)27-13-11-26(12-14-27)20-8-6-19(7-9-20)18(2)29/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one?
1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one has a molecular weight of 419.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one is sourced from PubChem (CID 53057472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).