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

C24H24Cl2N2O — CID 10296101

IUPAC4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole
SMILESClc1ccc(C2=CC3CCC(C2)N3CCCOc2cccc3[nH]ccc23)cc1Cl
InChIInChI=1S/C24H24Cl2N2O/c25-21-8-5-16(15-22(21)26)17-13-18-6-7-19(14-17)28(18)11-2-12-29-24-4-1-3-23-20(24)9-10-27-23/h1,3-5,8-10,13,15,18-19,27H,2,6-7,11-12,14H2
InChIKeyWCYNKWZHPZSXCS-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.56
Rot. Bonds6

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

4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole (PubChem CID 10296101) has the molecular formula C24H24Cl2N2O and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole.

Molecular Properties

Compound Name4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole
PubChem CID10296101
Molecular FormulaC24H24Cl2N2O
Molecular Weight427.38 g/mol
Exact Mass426.13
IUPAC Name4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole
SMILESClc1ccc(C2=CC3CCC(C2)N3CCCOc2cccc3[nH]ccc23)cc1Cl
InChIInChI=1S/C24H24Cl2N2O/c25-21-8-5-16(15-22(21)26)17-13-18-6-7-19(14-17)28(18)11-2-12-29-24-4-1-3-23-20(24)9-10-27-23/h1,3-5,8-10,13,15,18-19,27H,2,6-7,11-12,14H2
InChIKeyWCYNKWZHPZSXCS-UHFFFAOYSA-N
XLogP6.56
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.56
H-Bond Donors ≤ 51
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 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole?
The IUPAC name of 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole (CID 10296101) is 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole.
What is the SMILES notation for 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole?
The canonical SMILES for 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole is Clc1ccc(C2=CC3CCC(C2)N3CCCOc2cccc3[nH]ccc23)cc1Cl.
What is the InChIKey of 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole?
The InChIKey is WCYNKWZHPZSXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O/c25-21-8-5-16(15-22(21)26)17-13-18-6-7-19(14-17)28(18)11-2-12-29-24-4-1-3-23-20(24)9-10-27-23/h1,3-5,8-10,13,15,18-19,27H,2,6-7,11-12,14H2.
What are the key properties of 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole?
4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole has a molecular weight of 427.38 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propoxy]-1H-indole is sourced from PubChem (CID 10296101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).