1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione

C24H25ClN2O3 — CID 21196212

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CCN(C(=O)C(=O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C24H25ClN2O3/c1-16-11-13-27(14-12-16)24(29)23(28)22-19-5-3-4-6-20(19)26(2)21(22)15-30-18-9-7-17(25)8-10-18/h3-10,16H,11-15H2,1-2H3
InChIKeyMBRGIDCWXIUASH-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.85
Rot. Bonds5

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

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 21196212) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
PubChem CID21196212
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CCN(C(=O)C(=O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C24H25ClN2O3/c1-16-11-13-27(14-12-16)24(29)23(28)22-19-5-3-4-6-20(19)26(2)21(22)15-30-18-9-7-17(25)8-10-18/h3-10,16H,11-15H2,1-2H3
InChIKeyMBRGIDCWXIUASH-UHFFFAOYSA-N
XLogP4.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-piperazin-1-ylethane-1,2-dione
CID 21196057
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione
CID 20662363
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-piperidin-4-ylpropan-1-one
CID 21196197
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone
CID 21196217
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 20662366
(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one
CID 21196002
3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
CID 54353537
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-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanol
CID 20662361
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-(4-methylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione (CID 21196212) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione is CC1CCN(C(=O)C(=O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is MBRGIDCWXIUASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-16-11-13-27(14-12-16)24(29)23(28)22-19-5-3-4-6-20(19)26(2)21(22)15-30-18-9-7-17(25)8-10-18/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 424.93 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 21196212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).