1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione

C21H20N2O3 — CID 4543618

IUPAC1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione
SMILESCOc1ccc2c(c1)CCC(C)N2C(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-13-7-8-14-11-15(26-2)9-10-19(14)23(13)21(25)20(24)17-12-22-18-6-4-3-5-16(17)18/h3-6,9-13,22H,7-8H2,1-2H3
InChIKeyNIUUUYOZCCJELQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.73
Rot. Bonds3

About 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione

1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione (PubChem CID 4543618) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione
PubChem CID4543618
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione
SMILESCOc1ccc2c(c1)CCC(C)N2C(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-13-7-8-14-11-15(26-2)9-10-19(14)23(13)21(25)20(24)17-12-22-18-6-4-3-5-16(17)18/h3-6,9-13,22H,7-8H2,1-2H3
InChIKeyNIUUUYOZCCJELQ-UHFFFAOYSA-N
XLogP3.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione (CID 4543618) is 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione is COc1ccc2c(c1)CCC(C)N2C(=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione?
The InChIKey is NIUUUYOZCCJELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-7-8-14-11-15(26-2)9-10-19(14)23(13)21(25)20(24)17-12-22-18-6-4-3-5-16(17)18/h3-6,9-13,22H,7-8H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione?
1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione has a molecular weight of 348.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 4543618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).