1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone

C24H28N2O4S — CID 139399600

IUPAC1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone
SMILESCCOc1cc2c(cc1C)CCN(C(=O)CS(C)(=O)=O)C2Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H28N2O4S/c1-4-30-23-13-20-17(11-16(23)2)9-10-26(24(27)15-31(3,28)29)22(20)12-18-14-25-21-8-6-5-7-19(18)21/h5-8,11,13-14,22,25H,4,9-10,12,15H2,1-3H3
InChIKeyCZZFOLHLCFASID-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.59
Rot. Bonds6

About 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone

1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone (PubChem CID 139399600) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone
PubChem CID139399600
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone
SMILESCCOc1cc2c(cc1C)CCN(C(=O)CS(C)(=O)=O)C2Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H28N2O4S/c1-4-30-23-13-20-17(11-16(23)2)9-10-26(24(27)15-31(3,28)29)22(20)12-18-14-25-21-8-6-5-7-19(18)21/h5-8,11,13-14,22,25H,4,9-10,12,15H2,1-3H3
InChIKeyCZZFOLHLCFASID-UHFFFAOYSA-N
XLogP3.59
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
CID 139399488
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
CID 155395912
[(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone
CID 139399325
(1R)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155395762
6-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742413
methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 139399335
2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3801092
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399324
[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399331

Frequently Asked Questions

What is the IUPAC name of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone (CID 139399600) is 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone is CCOc1cc2c(cc1C)CCN(C(=O)CS(C)(=O)=O)C2Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone?
The InChIKey is CZZFOLHLCFASID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-4-30-23-13-20-17(11-16(23)2)9-10-26(24(27)15-31(3,28)29)22(20)12-18-14-25-21-8-6-5-7-19(18)21/h5-8,11,13-14,22,25H,4,9-10,12,15H2,1-3H3.
What are the key properties of 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone?
1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone has a molecular weight of 440.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 139399600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).