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;dihydrochloride

C35H43Cl2F3N4O2 — CID 129185944

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;dihydrochloride
SMILESCOc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1.Cl.Cl
InChIInChI=1S/C35H41F3N4O2.2ClH/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;2*1H
InChIKeyYQMDZIMGUWFEHW-UHFFFAOYSA-N
MW679.66 g/mol
LogP7.90
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;dihydrochloride

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;dihydrochloride (PubChem CID 129185944) has the molecular formula C35H43Cl2F3N4O2 and a molecular weight of 679.66 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;dihydrochloride.

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;dihydrochloride
PubChem CID129185944
Molecular FormulaC35H43Cl2F3N4O2
Molecular Weight679.66 g/mol
Exact Mass678.27
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;dihydrochloride
SMILESCOc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1.Cl.Cl
InChIInChI=1S/C35H41F3N4O2.2ClH/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;2*1H
InChIKeyYQMDZIMGUWFEHW-UHFFFAOYSA-N
XLogP7.90
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.66
LogP ≤ 57.90
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;dihydrochloride 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;dihydrochloride?
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;dihydrochloride (CID 129185944) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is COc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1.Cl.Cl.
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;dihydrochloride?
The InChIKey is YQMDZIMGUWFEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4O2.2ClH/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;2*1H.
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;dihydrochloride?
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;dihydrochloride has a molecular weight of 679.66 g/mol, XLogP of 7.90, 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;dihydrochloride is sourced from PubChem (CID 129185944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).