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

C35H41ClF3N5O — CID 129185775

IUPAC3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC4(CC3)CCN(Cc3ccccc3Cl)C4)ccc21
InChIInChI=1S/C35H41ClF3N5O/c36-32-5-2-1-4-26(32)22-43-17-12-34(24-43)10-15-42(16-11-34)21-25-6-9-33-30(18-25)31(23-44(33)14-3-13-40)29-8-7-28(19-27(29)20-41)45-35(37,38)39/h1-2,4-9,18-19,23H,3,10-17,20-22,24,40-41H2
InChIKeyJIMGSKURWVSNLP-UHFFFAOYSA-N
MW640.19 g/mol
LogP7.16
Rot. Bonds10

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

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185775) has the molecular formula C35H41ClF3N5O and a molecular weight of 640.19 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129185775
Molecular FormulaC35H41ClF3N5O
Molecular Weight640.19 g/mol
Exact Mass639.30
IUPAC Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC4(CC3)CCN(Cc3ccccc3Cl)C4)ccc21
InChIInChI=1S/C35H41ClF3N5O/c36-32-5-2-1-4-26(32)22-43-17-12-34(24-43)10-15-42(16-11-34)21-25-6-9-33-30(18-25)31(23-44(33)14-3-13-40)29-8-7-28(19-27(29)20-41)45-35(37,38)39/h1-2,4-9,18-19,23H,3,10-17,20-22,24,40-41H2
InChIKeyJIMGSKURWVSNLP-UHFFFAOYSA-N
XLogP7.16
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.19
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine (CID 129185775) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC4(CC3)CCN(Cc3ccccc3Cl)C4)ccc21.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is JIMGSKURWVSNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClF3N5O/c36-32-5-2-1-4-26(32)22-43-17-12-34(24-43)10-15-42(16-11-34)21-25-6-9-33-30(18-25)31(23-44(33)14-3-13-40)29-8-7-28(19-27(29)20-41)45-35(37,38)39/h1-2,4-9,18-19,23H,3,10-17,20-22,24,40-41H2.
What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 640.19 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).