1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole

C24H24Cl2N2O — CID 86587298

IUPAC1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole
SMILESClc1ccc(C2=CC3CCC(C2)N3CCCOn2ccc3ccccc32)cc1Cl
InChIInChI=1S/C24H24Cl2N2O/c25-22-9-6-18(16-23(22)26)19-14-20-7-8-21(15-19)27(20)11-3-13-29-28-12-10-17-4-1-2-5-24(17)28/h1-2,4-6,9-10,12,14,16,20-21H,3,7-8,11,13,15H2
InChIKeyCCCFSLYBSFQVOJ-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.09
Rot. Bonds6

About 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole

1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole (PubChem CID 86587298) has the molecular formula C24H24Cl2N2O and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole.

Molecular Properties

Compound Name1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole
PubChem CID86587298
Molecular FormulaC24H24Cl2N2O
Molecular Weight427.38 g/mol
Exact Mass426.13
IUPAC Name1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole
SMILESClc1ccc(C2=CC3CCC(C2)N3CCCOn2ccc3ccccc32)cc1Cl
InChIInChI=1S/C24H24Cl2N2O/c25-22-9-6-18(16-23(22)26)19-14-20-7-8-21(15-19)27(20)11-3-13-29-28-12-10-17-4-1-2-5-24(17)28/h1-2,4-6,9-10,12,14,16,20-21H,3,7-8,11,13,15H2
InChIKeyCCCFSLYBSFQVOJ-UHFFFAOYSA-N
XLogP6.09
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole?
The IUPAC name of 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole (CID 86587298) is 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole.
What is the SMILES notation for 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole?
The canonical SMILES for 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole is Clc1ccc(C2=CC3CCC(C2)N3CCCOn2ccc3ccccc32)cc1Cl.
What is the InChIKey of 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole?
The InChIKey is CCCFSLYBSFQVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O/c25-22-9-6-18(16-23(22)26)19-14-20-7-8-21(15-19)27(20)11-3-13-29-28-12-10-17-4-1-2-5-24(17)28/h1-2,4-6,9-10,12,14,16,20-21H,3,7-8,11,13,15H2.
What are the key properties of 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole?
1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole has a molecular weight of 427.38 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]indole is sourced from PubChem (CID 86587298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).