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

C35H34BrNO2 — CID 155031493

IUPAC(5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CCC(c1ccccc1)[C@@H]2c1ccc(OCCCCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=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
InChIKeyPWYFIMVWXNCLOB-IKAUJVHPSA-N
MW580.57 g/mol
LogP9.29
Rot. Bonds9

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 CID155031493
Molecular FormulaC35H34BrNO2
Molecular Weight580.57 g/mol
Exact Mass579.18
IUPAC Name(5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CCC(c1ccccc1)[C@@H]2c1ccc(OCCCCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=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
InChIKeyPWYFIMVWXNCLOB-IKAUJVHPSA-N
XLogP9.29
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).