1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole

C9H13N — CID 168719953

IUPAC1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole
SMILES[2H]C1=CC=C2N([2H])C([2H])([2H])C([2H])(C)C2([2H])C1([2H])[2H]
InChIInChI=1S/C9H13N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-3,5,7-8,10H,4,6H2,1H3/i2D,4D2,6D2,7D,8D/hD
InChIKeyLSQNEPWUPMSSPP-SHXIUFPHSA-N
MW143.26 g/mol
LogP1.69
Rot. Bonds

About 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole

1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole (PubChem CID 168719953) has the molecular formula C9H13N and a molecular weight of 143.26 g/mol. Its IUPAC name is 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole.

Molecular Properties

Compound Name1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole
PubChem CID168719953
Molecular FormulaC9H13N
Molecular Weight143.26 g/mol
Exact Mass143.16
IUPAC Name1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole
SMILES[2H]C1=CC=C2N([2H])C([2H])([2H])C([2H])(C)C2([2H])C1([2H])[2H]
InChIInChI=1S/C9H13N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-3,5,7-8,10H,4,6H2,1H3/i2D,4D2,6D2,7D,8D/hD
InChIKeyLSQNEPWUPMSSPP-SHXIUFPHSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole?
The IUPAC name of 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole (CID 168719953) is 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole.
What is the SMILES notation for 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole?
The canonical SMILES for 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole is [2H]C1=CC=C2N([2H])C([2H])([2H])C([2H])(C)C2([2H])C1([2H])[2H].
What is the InChIKey of 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole?
The InChIKey is LSQNEPWUPMSSPP-SHXIUFPHSA-N. The full InChI is InChI=1S/C9H13N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-3,5,7-8,10H,4,6H2,1H3/i2D,4D2,6D2,7D,8D/hD.
What are the key properties of 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole?
1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole has a molecular weight of 143.26 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3a,4,4,5-octadeuterio-3-methylindole is sourced from PubChem (CID 168719953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).