3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C36H42ClF3N4O — CID 129193458

IUPAC3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC4(CCN(Cc5ccccc5Cl)CC4)C3)cc12
InChIInChI=1S/C36H42ClF3N4O/c1-2-27-21-29(45-36(38,39)40)9-10-30(27)32-24-44(16-5-15-41)34-11-8-26(20-31(32)34)22-43-19-14-35(25-43)12-17-42(18-13-35)23-28-6-3-4-7-33(28)37/h3-4,6-11,20-21,24H,2,5,12-19,22-23,25,41H2,1H3
InChIKeyNNJKUYKZPNSJHF-UHFFFAOYSA-N
MW639.21 g/mol
LogP8.26
Rot. Bonds10

About 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129193458) has the molecular formula C36H42ClF3N4O and a molecular weight of 639.21 g/mol. Its IUPAC name is 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129193458
Molecular FormulaC36H42ClF3N4O
Molecular Weight639.21 g/mol
Exact Mass638.30
IUPAC Name3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC4(CCN(Cc5ccccc5Cl)CC4)C3)cc12
InChIInChI=1S/C36H42ClF3N4O/c1-2-27-21-29(45-36(38,39)40)9-10-30(27)32-24-44(16-5-15-41)34-11-8-26(20-31(32)34)22-43-19-14-35(25-43)12-17-42(18-13-35)23-28-6-3-4-7-33(28)37/h3-4,6-11,20-21,24H,2,5,12-19,22-23,25,41H2,1H3
InChIKeyNNJKUYKZPNSJHF-UHFFFAOYSA-N
XLogP8.26
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.21
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129193458) is 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is CCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC4(CCN(Cc5ccccc5Cl)CC4)C3)cc12.
What is the InChIKey of 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is NNJKUYKZPNSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF3N4O/c1-2-27-21-29(45-36(38,39)40)9-10-30(27)32-24-44(16-5-15-41)34-11-8-26(20-31(32)34)22-43-19-14-35(25-43)12-17-42(18-13-35)23-28-6-3-4-7-33(28)37/h3-4,6-11,20-21,24H,2,5,12-19,22-23,25,41H2,1H3.
What are the key properties of 3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[8-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 639.21 g/mol, XLogP of 8.26, 10 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]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).