2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

C25H31N3O3 — CID 8993451

IUPAC2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C25H31N3O3/c1-3-30-23-13-18-10-12-28(16-20(18)14-24(23)31-4-2)17-25(29)26-11-9-19-15-27-22-8-6-5-7-21(19)22/h5-8,13-15,27H,3-4,9-12,16-17H2,1-2H3,(H,26,29)
InChIKeyPBNXLPCTMOLWHK-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.68
Rot. Bonds9

About 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 8993451) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID8993451
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCCc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C25H31N3O3/c1-3-30-23-13-18-10-12-28(16-20(18)14-24(23)31-4-2)17-25(29)26-11-9-19-15-27-22-8-6-5-7-21(19)22/h5-8,13-15,27H,3-4,9-12,16-17H2,1-2H3,(H,26,29)
InChIKeyPBNXLPCTMOLWHK-UHFFFAOYSA-N
XLogP3.68
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8786824
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26551169
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
CID 8993026
N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992948
3,4-diethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645310
3,4,5-triethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645186
N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992902
2-(3-ethoxyphenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 112977733
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-diethylphenyl)acetamide
CID 8992967
N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595951
2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylacetamide
CID 8993438
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46981333

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 8993451) is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCOc1cc2c(cc1OCC)CN(CC(=O)NCCc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is PBNXLPCTMOLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-30-23-13-18-10-12-28(16-20(18)14-24(23)31-4-2)17-25(29)26-11-9-19-15-27-22-8-6-5-7-21(19)22/h5-8,13-15,27H,3-4,9-12,16-17H2,1-2H3,(H,26,29).
What are the key properties of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 8993451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).