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

C29H31FN2O5S — CID 139399268

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

(1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 139399268) has the molecular formula C29H31FN2O5S and a molecular weight of 538.64 g/mol. Its IUPAC name is (1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 139399268
• Molecular Formula: C29H31FN2O5S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.19
• IUPAC Name: (1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
• SMILES: CCOc1cc2c(cc1OC)CCN(S(=O)(=O)c1ccccc1F)[C@H]2CCc1c[nH]c2ccc(OC)cc12
• InChI: InChI=1S/C29H31FN2O5S/c1-4-37-28-17-23-19(15-27(28)36-3)13-14-32(38(33,34)29-8-6-5-7-24(29)30)26(23)12-9-20-18-31-25-11-10-21(35-2)16-22(20)25/h5-8,10-11,15-18,26,31H,4,9,12-14H2,1-3H3/t26-/m0/s1
• InChIKey: SESOXCAVYBJGRA-SANMLTNESA-N
• XLogP: 5.64
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline (CID 139399268) is (1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for (1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline is CCOc1cc2c(cc1OC)CCN(S(=O)(=O)c1ccccc1F)[C@H]2CCc1c[nH]c2ccc(OC)cc12.

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

The InChIKey is SESOXCAVYBJGRA-SANMLTNESA-N. The full InChI is InChI=1S/C29H31FN2O5S/c1-4-37-28-17-23-19(15-27(28)36-3)13-14-32(38(33,34)29-8-6-5-7-24(29)30)26(23)12-9-20-18-31-25-11-10-21(35-2)16-22(20)25/h5-8,10-11,15-18,26,31H,4,9,12-14H2,1-3H3/t26-/m0/s1.

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

(1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 538.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139399268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).