1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

C33H34Cl2F3N3O — CID 129193435

IUPAC1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C33H34Cl2F3N3O/c1-2-3-15-40-20-28(23-8-12-26(13-9-23)42-33(36,37)38)27-16-22(7-14-32(27)40)17-39-18-24-10-11-25(19-39)41(24)21-29-30(34)5-4-6-31(29)35/h4-9,12-14,16,20,24-25H,2-3,10-11,15,17-19,21H2,1H3
InChIKeyFJGKQABUDYPEJI-UHFFFAOYSA-N
MW616.56 g/mol
LogP9.16
Rot. Bonds9

About 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193435) has the molecular formula C33H34Cl2F3N3O and a molecular weight of 616.56 g/mol. Its IUPAC name is 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193435
Molecular FormulaC33H34Cl2F3N3O
Molecular Weight616.56 g/mol
Exact Mass615.20
IUPAC Name1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C33H34Cl2F3N3O/c1-2-3-15-40-20-28(23-8-12-26(13-9-23)42-33(36,37)38)27-16-22(7-14-32(27)40)17-39-18-24-10-11-25(19-39)41(24)21-29-30(34)5-4-6-31(29)35/h4-9,12-14,16,20,24-25H,2-3,10-11,15,17-19,21H2,1H3
InChIKeyFJGKQABUDYPEJI-UHFFFAOYSA-N
XLogP9.16
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193435) is 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is FJGKQABUDYPEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F3N3O/c1-2-3-15-40-20-28(23-8-12-26(13-9-23)42-33(36,37)38)27-16-22(7-14-32(27)40)17-39-18-24-10-11-25(19-39)41(24)21-29-30(34)5-4-6-31(29)35/h4-9,12-14,16,20,24-25H,2-3,10-11,15,17-19,21H2,1H3.
What are the key properties of 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 616.56 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).