2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane

C37H44F3N3O — CID 129193449

IUPAC2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5cc(C)cc(C)c5)CC4)C3)ccc21
InChIInChI=1S/C37H44F3N3O/c1-4-5-15-43-25-34(31-7-9-32(10-8-31)44-37(38,39)40)33-22-29(6-11-35(33)43)23-42-18-14-36(26-42)12-16-41(17-13-36)24-30-20-27(2)19-28(3)21-30/h6-11,19-22,25H,4-5,12-18,23-24,26H2,1-3H3
InChIKeyDIZBQEZEKUGXGF-UHFFFAOYSA-N
MW603.77 g/mol
LogP9.11
Rot. Bonds9

About 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane

2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane (PubChem CID 129193449) has the molecular formula C37H44F3N3O and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane
PubChem CID129193449
Molecular FormulaC37H44F3N3O
Molecular Weight603.77 g/mol
Exact Mass603.34
IUPAC Name2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5cc(C)cc(C)c5)CC4)C3)ccc21
InChIInChI=1S/C37H44F3N3O/c1-4-5-15-43-25-34(31-7-9-32(10-8-31)44-37(38,39)40)33-22-29(6-11-35(33)43)23-42-18-14-36(26-42)12-16-41(17-13-36)24-30-20-27(2)19-28(3)21-30/h6-11,19-22,25H,4-5,12-18,23-24,26H2,1-3H3
InChIKeyDIZBQEZEKUGXGF-UHFFFAOYSA-N
XLogP9.11
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane (CID 129193449) is 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5cc(C)cc(C)c5)CC4)C3)ccc21.
What is the InChIKey of 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The InChIKey is DIZBQEZEKUGXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N3O/c1-4-5-15-43-25-34(31-7-9-32(10-8-31)44-37(38,39)40)33-22-29(6-11-35(33)43)23-42-18-14-36(26-42)12-16-41(17-13-36)24-30-20-27(2)19-28(3)21-30/h6-11,19-22,25H,4-5,12-18,23-24,26H2,1-3H3.
What are the key properties of 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 603.77 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 129193449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).