2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide

C25H27N3O3 — CID 2973181

IUPAC2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C25H27N3O3/c1-3-26(4-2)25(31)24(30)21-16-28(22-12-8-7-11-20(21)22)17-23(29)27-14-13-18-9-5-6-10-19(18)15-27/h5-12,16H,3-4,13-15,17H2,1-2H3
InChIKeyKOXRRLXFCGRFCQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.28
Rot. Bonds6

About 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide

2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide (PubChem CID 2973181) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
PubChem CID2973181
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C25H27N3O3/c1-3-26(4-2)25(31)24(30)21-16-28(22-12-8-7-11-20(21)22)17-23(29)27-14-13-18-9-5-6-10-19(18)15-27/h5-12,16H,3-4,13-15,17H2,1-2H3
InChIKeyKOXRRLXFCGRFCQ-UHFFFAOYSA-N
XLogP3.28
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide?
The IUPAC name of 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide (CID 2973181) is 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide is CCN(CC)C(=O)C(=O)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12.
What is the InChIKey of 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide?
The InChIKey is KOXRRLXFCGRFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-26(4-2)25(31)24(30)21-16-28(22-12-8-7-11-20(21)22)17-23(29)27-14-13-18-9-5-6-10-19(18)15-27/h5-12,16H,3-4,13-15,17H2,1-2H3.
What are the key properties of 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide?
2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide has a molecular weight of 417.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide is sourced from PubChem (CID 2973181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).