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

C36H42F3N3O — CID 129193474

IUPAC2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5cccc(C)c5)CC4)C3)ccc21
InChIInChI=1S/C36H42F3N3O/c1-3-4-17-42-25-33(30-9-11-31(12-10-30)43-36(37,38)39)32-22-29(8-13-34(32)42)24-41-20-16-35(26-41)14-18-40(19-15-35)23-28-7-5-6-27(2)21-28/h5-13,21-22,25H,3-4,14-20,23-24,26H2,1-2H3
InChIKeyRHZWTEQFNDPYCH-UHFFFAOYSA-N
MW589.75 g/mol
LogP8.80
Rot. Bonds9

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

2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane (PubChem CID 129193474) has the molecular formula C36H42F3N3O and a molecular weight of 589.75 g/mol. Its IUPAC name is 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
PubChem CID129193474
Molecular FormulaC36H42F3N3O
Molecular Weight589.75 g/mol
Exact Mass589.33
IUPAC Name2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5cccc(C)c5)CC4)C3)ccc21
InChIInChI=1S/C36H42F3N3O/c1-3-4-17-42-25-33(30-9-11-31(12-10-30)43-36(37,38)39)32-22-29(8-13-34(32)42)24-41-20-16-35(26-41)14-18-40(19-15-35)23-28-7-5-6-27(2)21-28/h5-13,21-22,25H,3-4,14-20,23-24,26H2,1-2H3
InChIKeyRHZWTEQFNDPYCH-UHFFFAOYSA-N
XLogP8.80
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 58.80
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-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane (CID 129193474) is 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)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-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5cccc(C)c5)CC4)C3)ccc21.
What is the InChIKey of 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
The InChIKey is RHZWTEQFNDPYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N3O/c1-3-4-17-42-25-33(30-9-11-31(12-10-30)43-36(37,38)39)32-22-29(8-13-34(32)42)24-41-20-16-35(26-41)14-18-40(19-15-35)23-28-7-5-6-27(2)21-28/h5-13,21-22,25H,3-4,14-20,23-24,26H2,1-2H3.
What are the key properties of 2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane?
2-[[1-butyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 589.75 g/mol, XLogP of 8.80, 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-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 129193474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).