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

C28H36N2OS — CID 155395835

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

2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline (PubChem CID 155395835) has the molecular formula C28H36N2OS and a molecular weight of 448.68 g/mol. Its IUPAC name is 2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 155395835
• Molecular Formula: C28H36N2OS
• Molecular Weight: 448.68 g/mol
• Exact Mass: 448.25
• IUPAC Name: 2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline
• SMILES: CCCc1cc2c(cc1CC)CCN(SC1CC1)C2CCc1c[nH]c2ccc(OC)cc12
• InChI: InChI=1S/C28H36N2OS/c1-4-6-20-16-26-21(15-19(20)5-2)13-14-30(32-24-9-10-24)28(26)12-7-22-18-29-27-11-8-23(31-3)17-25(22)27/h8,11,15-18,24,28-29H,4-7,9-10,12-14H2,1-3H3
• InChIKey: ULZAFLOJAMAHIW-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline (CID 155395835) is 2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline is CCCc1cc2c(cc1CC)CCN(SC1CC1)C2CCc1c[nH]c2ccc(OC)cc12.

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

The InChIKey is ULZAFLOJAMAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2OS/c1-4-6-20-16-26-21(15-19(20)5-2)13-14-30(32-24-9-10-24)28(26)12-7-22-18-29-27-11-8-23(31-3)17-25(22)27/h8,11,15-18,24,28-29H,4-7,9-10,12-14H2,1-3H3.

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

2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 448.68 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155395835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).