2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol

C32H44N4O — CID 102107273

IUPAC2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol
SMILESCc1nc(CN(CCc2c[nH]c3ccccc23)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n(C)c1C
InChIInChI=1S/C32H44N4O/c1-21-22(2)35(9)29(34-21)20-36(15-14-23-18-33-28-13-11-10-12-26(23)28)19-24-16-25(31(3,4)5)17-27(30(24)37)32(6,7)8/h10-13,16-18,33,37H,14-15,19-20H2,1-9H3
InChIKeyYDTHGQBPANNYDY-UHFFFAOYSA-N
MW500.73 g/mol
LogP7.06
Rot. Bonds7

About 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol

2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol (PubChem CID 102107273) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol
PubChem CID102107273
Molecular FormulaC32H44N4O
Molecular Weight500.73 g/mol
Exact Mass500.35
IUPAC Name2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol
SMILESCc1nc(CN(CCc2c[nH]c3ccccc23)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n(C)c1C
InChIInChI=1S/C32H44N4O/c1-21-22(2)35(9)29(34-21)20-36(15-14-23-18-33-28-13-11-10-12-26(23)28)19-24-16-25(31(3,4)5)17-27(30(24)37)32(6,7)8/h10-13,16-18,33,37H,14-15,19-20H2,1-9H3
InChIKeyYDTHGQBPANNYDY-UHFFFAOYSA-N
XLogP7.06
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91381800
2-(1H-indol-3-yl)-N,N-bis[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 101188499
2-(1H-indol-3-yl)-N,N-bis[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 53494675
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-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]methanol
CID 71261395
2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829523
2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 59737412
N-[(4-hydroxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-N'-methylmethanimidamide
CID 135248329
1,1-dideuterio-N-(1,1-dideuterioethyl)-N-[2-(1H-indol-3-yl)ethyl]propan-1-amine
CID 162773405
[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831402
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol (CID 102107273) is 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol is Cc1nc(CN(CCc2c[nH]c3ccccc23)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n(C)c1C.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol?
The InChIKey is YDTHGQBPANNYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O/c1-21-22(2)35(9)29(34-21)20-36(15-14-23-18-33-28-13-11-10-12-26(23)28)19-24-16-25(31(3,4)5)17-27(30(24)37)32(6,7)8/h10-13,16-18,33,37H,14-15,19-20H2,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol?
2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol has a molecular weight of 500.73 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-[(1,4,5-trimethylimidazol-2-yl)methyl]amino]methyl]phenol is sourced from PubChem (CID 102107273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).