(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline

C26H34N2O5S — CID 139399296

About (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline

(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 139399296) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 139399296
• Molecular Formula: C26H34N2O5S
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.22
• IUPAC Name: (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
• SMILES: CCOc1cc2c(cc1OC)CCN(CCS(C)(=O)=O)[C@H]2CCc1c[nH]c2ccc(OC)cc12
• InChI: InChI=1S/C26H34N2O5S/c1-5-33-26-16-22-18(14-25(26)32-3)10-11-28(12-13-34(4,29)30)24(22)9-6-19-17-27-23-8-7-20(31-2)15-21(19)23/h7-8,14-17,24,27H,5-6,9-13H2,1-4H3/t24-/m0/s1
• InChIKey: BHWNIKYGNCRBEY-DEOSSOPVSA-N
• XLogP: 4.16
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?

The IUPAC name of (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (CID 139399296) is (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is CCOc1cc2c(cc1OC)CCN(CCS(C)(=O)=O)[C@H]2CCc1c[nH]c2ccc(OC)cc12.

What is the InChIKey of (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?

The InChIKey is BHWNIKYGNCRBEY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-5-33-26-16-22-18(14-25(26)32-3)10-11-28(12-13-34(4,29)30)24(22)9-6-19-17-27-23-8-7-20(31-2)15-21(19)23/h7-8,14-17,24,27H,5-6,9-13H2,1-4H3/t24-/m0/s1.

What are the key properties of (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?

(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 486.63 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139399296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).