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

C32H41N3O — CID 91456218

IUPAC2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCn1cc(CCN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21
InChIInChI=1S/C32H41N3O/c1-31(2,3)25-18-24(30(36)28(19-25)32(4,5)6)21-35(22-26-12-10-11-16-33-26)17-15-23-20-34(7)29-14-9-8-13-27(23)29/h8-14,16,18-20,36H,15,17,21-22H2,1-7H3
InChIKeyBNHHNUXIFKMNAG-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.12
Rot. Bonds7

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

2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 91456218) has the molecular formula C32H41N3O and a molecular weight of 483.70 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID91456218
Molecular FormulaC32H41N3O
Molecular Weight483.70 g/mol
Exact Mass483.32
IUPAC Name2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCn1cc(CCN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21
InChIInChI=1S/C32H41N3O/c1-31(2,3)25-18-24(30(36)28(19-25)32(4,5)6)21-35(22-26-12-10-11-16-33-26)17-15-23-20-34(7)29-14-9-8-13-27(23)29/h8-14,16,18-20,36H,15,17,21-22H2,1-7H3
InChIKeyBNHHNUXIFKMNAG-UHFFFAOYSA-N
XLogP7.12
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 91456218) is 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Cn1cc(CCN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is BNHHNUXIFKMNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O/c1-31(2,3)25-18-24(30(36)28(19-25)32(4,5)6)21-35(22-26-12-10-11-16-33-26)17-15-23-20-34(7)29-14-9-8-13-27(23)29/h8-14,16,18-20,36H,15,17,21-22H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 483.70 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 91456218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).