2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol

C28H28N2O2 — CID 143762025

IUPAC2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol
SMILESCc1ccc(C#Cc2ccc(O)c(CNC(C)(CO)Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C28H28N2O2/c1-20-7-9-21(10-8-20)11-12-22-13-14-27(32)23(15-22)18-30-28(2,19-31)16-24-17-29-26-6-4-3-5-25(24)26/h3-10,13-15,17,29-32H,16,18-19H2,1-2H3
InChIKeyNGJRSXGQVUSSDT-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.67
Rot. Bonds6

About 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol

2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol (PubChem CID 143762025) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol.

Molecular Properties

Compound Name2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol
PubChem CID143762025
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol
SMILESCc1ccc(C#Cc2ccc(O)c(CNC(C)(CO)Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C28H28N2O2/c1-20-7-9-21(10-8-20)11-12-22-13-14-27(32)23(15-22)18-30-28(2,19-31)16-24-17-29-26-6-4-3-5-25(24)26/h3-10,13-15,17,29-32H,16,18-19H2,1-2H3
InChIKeyNGJRSXGQVUSSDT-UHFFFAOYSA-N
XLogP4.67
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]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

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185638
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185347
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185917
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030921
2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol
CID 143762032
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
CID 111466606
2-[2-hydroxy-5-[1-hydroxy-2-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile
CID 21325148
N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-2-(1H-indol-3-yl)acetamide
CID 139074548
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate
CID 25185634

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol?
The IUPAC name of 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol (CID 143762025) is 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol.
What is the SMILES notation for 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol?
The canonical SMILES for 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol is Cc1ccc(C#Cc2ccc(O)c(CNC(C)(CO)Cc3c[nH]c4ccccc34)c2)cc1.
What is the InChIKey of 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol?
The InChIKey is NGJRSXGQVUSSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-20-7-9-21(10-8-20)11-12-22-13-14-27(32)23(15-22)18-30-28(2,19-31)16-24-17-29-26-6-4-3-5-25(24)26/h3-10,13-15,17,29-32H,16,18-19H2,1-2H3.
What are the key properties of 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol?
2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol has a molecular weight of 424.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol is sourced from PubChem (CID 143762025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).