3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride

C32H35Cl2F3N4O — CID 129186151

IUPAC3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
SMILESCl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21
InChIInChI=1S/C32H34ClF3N4O.ClH/c33-30-5-2-1-4-24(30)18-40-25-9-10-26(40)20-38(19-25)17-22-6-13-31-28(16-22)29(21-39(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36;/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2;1H
InChIKeyRONCDXFPQNOBTB-UHFFFAOYSA-N
MW619.56 g/mol
LogP7.48
Rot. Bonds9

About 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride

3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride (PubChem CID 129186151) has the molecular formula C32H35Cl2F3N4O and a molecular weight of 619.56 g/mol. Its IUPAC name is 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
PubChem CID129186151
Molecular FormulaC32H35Cl2F3N4O
Molecular Weight619.56 g/mol
Exact Mass618.21
IUPAC Name3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
SMILESCl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21
InChIInChI=1S/C32H34ClF3N4O.ClH/c33-30-5-2-1-4-24(30)18-40-25-9-10-26(40)20-38(19-25)17-22-6-13-31-28(16-22)29(21-39(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36;/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2;1H
InChIKeyRONCDXFPQNOBTB-UHFFFAOYSA-N
XLogP7.48
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?
The IUPAC name of 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride (CID 129186151) is 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride is Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21.
What is the InChIKey of 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?
The InChIKey is RONCDXFPQNOBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O.ClH/c33-30-5-2-1-4-24(30)18-40-25-9-10-26(40)20-38(19-25)17-22-6-13-31-28(16-22)29(21-39(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36;/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2;1H.
What are the key properties of 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?
3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride has a molecular weight of 619.56 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 129186151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).