7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline

C24H30N2O3S — CID 155395912

IUPAC7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OC)CCN(CCS(C)=O)C2Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H30N2O3S/c1-4-29-24-15-20-17(14-23(24)28-2)9-10-26(11-12-30(3)27)22(20)13-18-16-25-21-8-6-5-7-19(18)21/h5-8,14-16,22,25H,4,9-13H2,1-3H3
InChIKeyGUVDTRUZBPHGFL-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.10
Rot. Bonds8

About 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline

7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 155395912) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID155395912
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OC)CCN(CCS(C)=O)C2Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H30N2O3S/c1-4-29-24-15-20-17(14-23(24)28-2)9-10-26(11-12-30(3)27)22(20)13-18-16-25-21-8-6-5-7-19(18)21/h5-8,14-16,22,25H,4,9-13H2,1-3H3
InChIKeyGUVDTRUZBPHGFL-UHFFFAOYSA-N
XLogP4.10
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(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
1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
CID 139399488
6-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742413
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
7-ethoxy-1-[(1H-indol-3-ylamino)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384943
1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylsulfonylethanone
CID 139399600
methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 139399335
(1R)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155395762
[(1S)-1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,3-thiazol-2-yl)methanone
CID 139399325
(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 139399296
1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742360

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline (CID 155395912) is 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline is CCOc1cc2c(cc1OC)CCN(CCS(C)=O)C2Cc1c[nH]c2ccccc12.
What is the InChIKey of 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is GUVDTRUZBPHGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-4-29-24-15-20-17(14-23(24)28-2)9-10-26(11-12-30(3)27)22(20)13-18-16-25-21-8-6-5-7-19(18)21/h5-8,14-16,22,25H,4,9-13H2,1-3H3.
What are the key properties of 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline?
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 426.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155395912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).