N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

C12H14N2O2 — CID 76974080

IUPACN-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
SMILES[2H]C([2H])(NC(C)=O)C([2H])([2H])c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/i4D2,5D2
InChIKeyMVAWJSIDNICKHF-CQOLUAMGSA-N
MW222.28 g/mol
LogP1.55
Rot. Bonds3

About N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide (PubChem CID 76974080) has the molecular formula C12H14N2O2 and a molecular weight of 222.28 g/mol. Its IUPAC name is N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
PubChem CID76974080
Molecular FormulaC12H14N2O2
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC NameN-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
SMILES[2H]C([2H])(NC(C)=O)C([2H])([2H])c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/i4D2,5D2
InChIKeyMVAWJSIDNICKHF-CQOLUAMGSA-N
XLogP1.55
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087627
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
3-propyl-1H-indol-5-ol
CID 15366338
3-(2-aminoethyl)-1H-indol-5-ol;deuterium monohydride;methane;N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide;hydrochloride
CID 158992514
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
2-amino-N-ethyl-3-(5-hydroxy-1H-indol-3-yl)propanamide
CID 19862462
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516

Frequently Asked Questions

What is the IUPAC name of N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide (CID 76974080) is N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide is [2H]C([2H])(NC(C)=O)C([2H])([2H])c1c[nH]c2ccc(O)cc12.
What is the InChIKey of N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide?
The InChIKey is MVAWJSIDNICKHF-CQOLUAMGSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/i4D2,5D2.
What are the key properties of N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide?
N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 222.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 76974080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).