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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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).