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

C35H41F3N4O2 — CID 129185761

IUPAC3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCOc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1
InChIInChI=1S/C35H41F3N4O2/c1-43-30-5-2-4-26(20-30)22-40-17-12-34(13-18-40)14-19-41(25-34)23-27-6-11-33-31(21-27)32(24-42(33)16-3-15-39)28-7-9-29(10-8-28)44-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3
InChIKeyXULGPSXYHQOLAQ-UHFFFAOYSA-N
MW606.73 g/mol
LogP7.05
Rot. Bonds10

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

3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129185761) has the molecular formula C35H41F3N4O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129185761
Molecular FormulaC35H41F3N4O2
Molecular Weight606.73 g/mol
Exact Mass606.32
IUPAC Name3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCOc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1
InChIInChI=1S/C35H41F3N4O2/c1-43-30-5-2-4-26(20-30)22-40-17-12-34(13-18-40)14-19-41(25-34)23-27-6-11-33-31(21-27)32(24-42(33)16-3-15-39)28-7-9-29(10-8-28)44-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3
InChIKeyXULGPSXYHQOLAQ-UHFFFAOYSA-N
XLogP7.05
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[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-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129185761) is 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is COc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1.
What is the InChIKey of 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is XULGPSXYHQOLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4O2/c1-43-30-5-2-4-26(20-30)22-40-17-12-34(13-18-40)14-19-41(25-34)23-27-6-11-33-31(21-27)32(24-42(33)16-3-15-39)28-7-9-29(10-8-28)44-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3.
What are the key properties of 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 606.73 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).