4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid

C18H24ClN3O3 — CID 70980445

IUPAC4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1C(=O)O
InChIInChI=1S/C18H24ClN3O3/c1-12-9-20(7-8-21(12)17(24)25)10-15(23)22-11-18(2,3)16-13(19)5-4-6-14(16)22/h4-6,12H,7-11H2,1-3H3,(H,24,25)
InChIKeyKHDSYICUWXFHTO-UHFFFAOYSA-N
MW365.86 g/mol
LogP2.65
Rot. Bonds2

About 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid

4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 70980445) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID70980445
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1C(=O)O
InChIInChI=1S/C18H24ClN3O3/c1-12-9-20(7-8-21(12)17(24)25)10-15(23)22-11-18(2,3)16-13(19)5-4-6-14(16)22/h4-6,12H,7-11H2,1-3H3,(H,24,25)
InChIKeyKHDSYICUWXFHTO-UHFFFAOYSA-N
XLogP2.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid (CID 70980445) is 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1C(=O)O.
What is the InChIKey of 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is KHDSYICUWXFHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-12-9-20(7-8-21(12)17(24)25)10-15(23)22-11-18(2,3)16-13(19)5-4-6-14(16)22/h4-6,12H,7-11H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 365.86 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 70980445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).