(5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C₃₅H₃₄BrNO₂ — CID 155031493

About (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 155031493) has the molecular formula C₃₅H₃₄BrNO₂ and a molecular weight of 580.57 g/mol. Its IUPAC name is (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 155031493
• Molecular Formula: C₃₅H₃₄BrNO₂
• Molecular Weight: 580.57 g/mol
• Exact Mass: 579.18
• IUPAC Name: (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Oc1ccc2c(c1)CCC(c1ccccc1)[C@@H]2c1ccc(OCCCCCc2c[nH]c3ccc(Br)cc23)cc1
• InChI: InChI=1S/C35H34BrNO2/c36-28-13-19-34-33(22-28)27(23-37-34)9-5-2-6-20-39-30-15-10-25(11-16-30)35-31(24-7-3-1-4-8-24)17-12-26-21-29(38)14-18-32(26)35/h1,3-4,7-8,10-11,13-16,18-19,21-23,31,35,37-38H,2,5-6,9,12,17,20H2/t31?,35-/m0/s1
• InChIKey: PWYFIMVWXNCLOB-IKAUJVHPSA-N
• XLogP: 9.29
• TPSA: 45.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 155031493) is (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CCC(c1ccccc1)[C@@H]2c1ccc(OCCCCCc2c[nH]c3ccc(Br)cc23)cc1.

What is the InChIKey of (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is PWYFIMVWXNCLOB-IKAUJVHPSA-N. The full InChI is InChI=1S/C35H34BrNO2/c36-28-13-19-34-33(22-28)27(23-37-34)9-5-2-6-20-39-30-15-10-25(11-16-30)35-31(24-7-3-1-4-8-24)17-12-26-21-29(38)14-18-32(26)35/h1,3-4,7-8,10-11,13-16,18-19,21-23,31,35,37-38H,2,5-6,9,12,17,20H2/t31?,35-/m0/s1.

What are the key properties of (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 580.57 g/mol, XLogP of 9.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 155031493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155031493 — identifiers, structure, computed properties (public domain)

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