2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol

C28H27FN2O2 — CID 143762032

IUPAC2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol
SMILESCc1cccc(C)c1C#Cc1ccc(OCF)c(C(N)(CO)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H27FN2O2/c1-19-6-5-7-20(2)23(19)12-10-21-11-13-27(33-18-29)25(14-21)28(30,17-32)15-22-16-31-26-9-4-3-8-24(22)26/h3-9,11,13-14,16,31-32H,15,17-18,30H2,1-2H3
InChIKeyDCNGNRHLNSCMAJ-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.88
Rot. Bonds6

About 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol

2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol (PubChem CID 143762032) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol
PubChem CID143762032
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol
SMILESCc1cccc(C)c1C#Cc1ccc(OCF)c(C(N)(CO)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H27FN2O2/c1-19-6-5-7-20(2)23(19)12-10-21-11-13-27(33-18-29)25(14-21)28(30,17-32)15-22-16-31-26-9-4-3-8-24(22)26/h3-9,11,13-14,16,31-32H,15,17-18,30H2,1-2H3
InChIKeyDCNGNRHLNSCMAJ-UHFFFAOYSA-N
XLogP4.88
TPSA71.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]methyl]-4-[2-(4-methylphenyl)ethynyl]phenol
CID 143762025
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185917
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185638
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
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
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
2,2-difluoro-2-(1H-indol-3-yl)ethanol
CID 116841147
1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
CID 172578399
2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol
CID 143762034
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
2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol
CID 158907277
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol?
The IUPAC name of 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol (CID 143762032) is 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol?
The canonical SMILES for 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol is Cc1cccc(C)c1C#Cc1ccc(OCF)c(C(N)(CO)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol?
The InChIKey is DCNGNRHLNSCMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2/c1-19-6-5-7-20(2)23(19)12-10-21-11-13-27(33-18-29)25(14-21)28(30,17-32)15-22-16-31-26-9-4-3-8-24(22)26/h3-9,11,13-14,16,31-32H,15,17-18,30H2,1-2H3.
What are the key properties of 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol?
2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 442.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 143762032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).