1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione

C22H22ClN3O3 — CID 21196057

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCNCC2)c2ccccc21
InChIInChI=1S/C22H22ClN3O3/c1-25-18-5-3-2-4-17(18)20(21(27)22(28)26-12-10-24-11-13-26)19(25)14-29-16-8-6-15(23)7-9-16/h2-9,24H,10-14H2,1H3
InChIKeyINIWHCUALQRBIJ-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.03
Rot. Bonds5

About 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione (PubChem CID 21196057) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
PubChem CID21196057
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCNCC2)c2ccccc21
InChIInChI=1S/C22H22ClN3O3/c1-25-18-5-3-2-4-17(18)20(21(27)22(28)26-12-10-24-11-13-26)19(25)14-29-16-8-6-15(23)7-9-16/h2-9,24H,10-14H2,1H3
InChIKeyINIWHCUALQRBIJ-UHFFFAOYSA-N
XLogP3.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 21196212
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione
CID 20662363
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperidin-4-ylpropan-1-one
CID 21196197
N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide
CID 21195958
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 20662366
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone
CID 21196217
3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
CID 54353537
(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one
CID 21196002
2-[2-[(2,4-dichlorophenoxy)methyl]-1-methylindol-3-yl]-N-[3-(dimethylamino)propyl]-N-methyl-2-oxoacetamide
CID 20662397
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol
CID 174379347
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062
1-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 7087146

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione (CID 21196057) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione is Cn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCNCC2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is INIWHCUALQRBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-25-18-5-3-2-4-17(18)20(21(27)22(28)26-12-10-24-11-13-26)19(25)14-29-16-8-6-15(23)7-9-16/h2-9,24H,10-14H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 411.89 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 21196057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).