2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C31H39N3O — CID 91381800

IUPAC2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(CCc2c[nH]c3ccccc23)Cc2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H39N3O/c1-30(2,3)24-17-23(29(35)27(18-24)31(4,5)6)20-34(21-25-11-9-10-15-32-25)16-14-22-19-33-28-13-8-7-12-26(22)28/h7-13,15,17-19,33,35H,14,16,20-21H2,1-6H3
InChIKeyNIXCLJUJIHGKFZ-UHFFFAOYSA-N
MW469.67 g/mol
LogP7.11
Rot. Bonds7

About 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol

2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 91381800) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID91381800
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Name2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(CCc2c[nH]c3ccccc23)Cc2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H39N3O/c1-30(2,3)24-17-23(29(35)27(18-24)31(4,5)6)20-34(21-25-11-9-10-15-32-25)16-14-22-19-33-28-13-8-7-12-26(22)28/h7-13,15,17-19,33,35H,14,16,20-21H2,1-6H3
InChIKeyNIXCLJUJIHGKFZ-UHFFFAOYSA-N
XLogP7.11
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol
CID 102107273
2-(1H-indol-3-yl)-N,N-bis[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 101188499
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
CID 139167104
3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
CID 102423910
copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 71816328
2-(1H-indol-3-yl)-N,N-bis[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 53494675
2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol
CID 101353983
2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol
CID 102075905
CID 156836279
CID 156836279
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833048

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 91381800) is 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is CC(C)(C)c1cc(CN(CCc2c[nH]c3ccccc23)Cc2ccccn2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is NIXCLJUJIHGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O/c1-30(2,3)24-17-23(29(35)27(18-24)31(4,5)6)20-34(21-25-11-9-10-15-32-25)16-14-22-19-33-28-13-8-7-12-26(22)28/h7-13,15,17-19,33,35H,14,16,20-21H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 469.67 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 91381800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).