[(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate

C22H32ClN3O3 — CID 174710261

IUPAC[(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1OC(=O)C(C)(C)C
InChIInChI=1S/C22H32ClN3O3/c1-15-12-24(10-11-26(15)29-20(28)21(2,3)4)13-18(27)25-14-22(5,6)19-16(23)8-7-9-17(19)25/h7-9,15H,10-14H2,1-6H3/t15-/m1/s1
InChIKeyJEAKZRTWHWLMKF-OAHLLOKOSA-N
MW421.97 g/mol
LogP3.47
Rot. Bonds3

About [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate

[(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174710261) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174710261
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name[(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1OC(=O)C(C)(C)C
InChIInChI=1S/C22H32ClN3O3/c1-15-12-24(10-11-26(15)29-20(28)21(2,3)4)13-18(27)25-14-22(5,6)19-16(23)8-7-9-17(19)25/h7-9,15H,10-14H2,1-6H3/t15-/m1/s1
InChIKeyJEAKZRTWHWLMKF-OAHLLOKOSA-N
XLogP3.47
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate (CID 174710261) is [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is JEAKZRTWHWLMKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-15-12-24(10-11-26(15)29-20(28)21(2,3)4)13-18(27)25-14-22(5,6)19-16(23)8-7-9-17(19)25/h7-9,15H,10-14H2,1-6H3/t15-/m1/s1.
What are the key properties of [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
[(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 421.97 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174710261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).