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

C26H31ClN4O3 — CID 20662363

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione
SMILESCN(C)CCN1CCN(C(=O)C(=O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C26H31ClN4O3/c1-28(2)12-13-30-14-16-31(17-15-30)26(33)25(32)24-21-6-4-5-7-22(21)29(3)23(24)18-34-20-10-8-19(27)9-11-20/h4-11H,12-18H2,1-3H3
InChIKeyVZTZLQIFBIKDSY-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.30
Rot. Bonds8

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

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 20662363) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID20662363
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione
SMILESCN(C)CCN1CCN(C(=O)C(=O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C26H31ClN4O3/c1-28(2)12-13-30-14-16-31(17-15-30)26(33)25(32)24-21-6-4-5-7-22(21)29(3)23(24)18-34-20-10-8-19(27)9-11-20/h4-11H,12-18H2,1-3H3
InChIKeyVZTZLQIFBIKDSY-UHFFFAOYSA-N
XLogP3.30
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-piperazin-1-ylethane-1,2-dione
CID 21196057
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 20662366
2-[2-[(2,4-dichlorophenoxy)methyl]-1-methylindol-3-yl]-N-[3-(dimethylamino)propyl]-N-methyl-2-oxoacetamide
CID 20662397
(E)-3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-1-[4-(dimethylamino)piperidin-1-yl]prop-2-en-1-one
CID 21196002
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
3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
CID 54353537
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
2-(4-chlorophenoxy)-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)ethanone
CID 113089964
2-[(4-chlorophenoxy)methyl]-1,4-dimethylindole
CID 117184865

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione (CID 20662363) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione is CN(C)CCN1CCN(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-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is VZTZLQIFBIKDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-28(2)12-13-30-14-16-31(17-15-30)26(33)25(32)24-21-6-4-5-7-22(21)29(3)23(24)18-34-20-10-8-19(27)9-11-20/h4-11H,12-18H2,1-3H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 483.01 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 20662363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).