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

C17H24ClN3O — CID 71472008

IUPAC1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1
InChIInChI=1S/C17H24ClN3O/c1-12-9-20(8-7-19-12)10-15(22)21-11-17(2,3)16-13(18)5-4-6-14(16)21/h4-6,12,19H,7-11H2,1-3H3/t12-/m1/s1
InChIKeyJSTNBKVECVAHEM-GFCCVEGCSA-N
MW321.85 g/mol
LogP2.26
Rot. Bonds2

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

1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71472008) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71472008
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1
InChIInChI=1S/C17H24ClN3O/c1-12-9-20(8-7-19-12)10-15(22)21-11-17(2,3)16-13(18)5-4-6-14(16)21/h4-6,12,19H,7-11H2,1-3H3/t12-/m1/s1
InChIKeyJSTNBKVECVAHEM-GFCCVEGCSA-N
XLogP2.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{4-[4-(4-chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 11524413
3-{4-[4-(3-Chlorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 11653869
3-{4-[4-(3-Chloro-4-fluorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 24853955
3-{4-[4-(3-Chloro-4-methylphenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 24854037
3-{4-[4-(3-Chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 24854041
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
CID 24854273
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 883553
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 6470463
N-(3-chloro-2-methylphenyl)-2-(3-oxopiperazin-2-yl)acetamide
CID 2950283
2-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104271
2-{4-[(4-Chlorophenyl)methyl]piperazinyl}-1-(3-methylindolinyl)ethan-1-one
CID 9843032
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-((S)-2-vinyl-2,3-dihydro-indol-1-yl)-ethanone
CID 9865490

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71472008) is 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1.
What is the InChIKey of 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is JSTNBKVECVAHEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-12-9-20(8-7-19-12)10-15(22)21-11-17(2,3)16-13(18)5-4-6-14(16)21/h4-6,12,19H,7-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 321.85 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).