tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C22H33N3O3 — CID 90232017

IUPACtert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ccccc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O3/c1-16-13-23(11-12-24(16)20(27)28-21(2,3)4)14-19(26)25-15-22(5,6)17-9-7-8-10-18(17)25/h7-10,16H,11-15H2,1-6H3
InChIKeyZYEJNFLXVDTZSN-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90232017) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID90232017
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ccccc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O3/c1-16-13-23(11-12-24(16)20(27)28-21(2,3)4)14-19(26)25-15-22(5,6)17-9-7-8-10-18(17)25/h7-10,16H,11-15H2,1-6H3
InChIKeyZYEJNFLXVDTZSN-UHFFFAOYSA-N
XLogP3.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-methyl-4-[2-oxo-2-(6-propan-2-yl-2,3-dihydroindol-1-yl)ethyl]piperazine-1-carboxylate
CID 86723982
4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
CID 70980445
tert-butyl (2R)-2-methyl-4-[2-[(2S)-2-methylmorpholin-4-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 98768098
tert-butyl (2R,5R)-5-(azidomethyl)-4-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 86723926
tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155407980
[(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174710261
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (2R,5R)-4-[2-(6-cyano-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 90232017) is tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is CC1CN(CC(=O)N2CC(C)(C)c3ccccc32)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is ZYEJNFLXVDTZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16-13-23(11-12-24(16)20(27)28-21(2,3)4)14-19(26)25-15-22(5,6)17-9-7-8-10-18(17)25/h7-10,16H,11-15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90232017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).