3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one

C12H16N2O — CID 158622438

IUPAC3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one
SMILES[2H]NC(CC1CNc2ccccc21)C(C)=O
InChIInChI=1S/C12H16N2O/c1-8(15)11(13)6-9-7-14-12-5-3-2-4-10(9)12/h2-5,9,11,14H,6-7,13H2,1H3/i/hD
InChIKeyWHPYIMOEGVEBON-DYCDLGHISA-N
MW205.28 g/mol
LogP1.50
Rot. Bonds4

About 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one

3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one (PubChem CID 158622438) has the molecular formula C12H16N2O and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one
PubChem CID158622438
Molecular FormulaC12H16N2O
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one
SMILES[2H]NC(CC1CNc2ccccc21)C(C)=O
InChIInChI=1S/C12H16N2O/c1-8(15)11(13)6-9-7-14-12-5-3-2-4-10(9)12/h2-5,9,11,14H,6-7,13H2,1H3/i/hD
InChIKeyWHPYIMOEGVEBON-DYCDLGHISA-N
XLogP1.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-tert-butyl-3-(2,3-dihydro-1H-indol-3-yl)propanamide
CID 59768558
[(1S)-1-carboxy-2-(2,3-dihydro-1H-indol-3-yl)ethyl]azanium
CID 162469017
(3R)-3-ethyl-2,3-dihydro-1H-indole
CID 92797412
4-(2,3-dihydro-1H-indol-3-yl)butanamide
CID 67613869
3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
CID 117199439
propyl 2-(2,3-dihydro-1H-indol-3-yl)acetate
CID 79600080
ethyl 3-(2,3-dihydro-1H-indol-3-yl)propanoate
CID 70913003
methyl (2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11256738
(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 124630636
3-(methylsulfonylmethyl)-2,3-dihydro-1H-indole
CID 115104033
N-(1-cyclopropylpropan-2-yl)-2-(2,3-dihydro-1H-indol-3-yl)acetamide
CID 80573557
2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 80573232

Frequently Asked Questions

What is the IUPAC name of 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one?
The IUPAC name of 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one (CID 158622438) is 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one.
What is the SMILES notation for 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one?
The canonical SMILES for 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one is [2H]NC(CC1CNc2ccccc21)C(C)=O.
What is the InChIKey of 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one?
The InChIKey is WHPYIMOEGVEBON-DYCDLGHISA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(15)11(13)6-9-7-14-12-5-3-2-4-10(9)12/h2-5,9,11,14H,6-7,13H2,1H3/i/hD.
What are the key properties of 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one?
3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one has a molecular weight of 205.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(deuterioamino)-4-(2,3-dihydro-1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 158622438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).