1,2,2,3,3,3a,4-heptadeuterio-4H-indole

C8H11N — CID 140923187

IUPAC1,2,2,3,3,3a,4-heptadeuterio-4H-indole
SMILES[2H]C1C=CC=C2N([2H])C([2H])([2H])C([2H])([2H])C21[2H]
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4,7,9H,3,5-6H2/i3D,5D2,6D2,7D/hD
InChIKeyFRUWMYWEARDNTC-LKHFKKQTSA-N
MW128.23 g/mol
LogP1.44
Rot. Bonds

About 1,2,2,3,3,3a,4-heptadeuterio-4H-indole

1,2,2,3,3,3a,4-heptadeuterio-4H-indole (PubChem CID 140923187) has the molecular formula C8H11N and a molecular weight of 128.23 g/mol. Its IUPAC name is 1,2,2,3,3,3a,4-heptadeuterio-4H-indole.

Molecular Properties

Compound Name1,2,2,3,3,3a,4-heptadeuterio-4H-indole
PubChem CID140923187
Molecular FormulaC8H11N
Molecular Weight128.23 g/mol
Exact Mass128.13
IUPAC Name1,2,2,3,3,3a,4-heptadeuterio-4H-indole
SMILES[2H]C1C=CC=C2N([2H])C([2H])([2H])C([2H])([2H])C21[2H]
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4,7,9H,3,5-6H2/i3D,5D2,6D2,7D/hD
InChIKeyFRUWMYWEARDNTC-LKHFKKQTSA-N
XLogP1.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,3a,4-heptadeuterio-4H-indole?
The IUPAC name of 1,2,2,3,3,3a,4-heptadeuterio-4H-indole (CID 140923187) is 1,2,2,3,3,3a,4-heptadeuterio-4H-indole.
What is the SMILES notation for 1,2,2,3,3,3a,4-heptadeuterio-4H-indole?
The canonical SMILES for 1,2,2,3,3,3a,4-heptadeuterio-4H-indole is [2H]C1C=CC=C2N([2H])C([2H])([2H])C([2H])([2H])C21[2H].
What is the InChIKey of 1,2,2,3,3,3a,4-heptadeuterio-4H-indole?
The InChIKey is FRUWMYWEARDNTC-LKHFKKQTSA-N. The full InChI is InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h1-2,4,7,9H,3,5-6H2/i3D,5D2,6D2,7D/hD.
What are the key properties of 1,2,2,3,3,3a,4-heptadeuterio-4H-indole?
1,2,2,3,3,3a,4-heptadeuterio-4H-indole has a molecular weight of 128.23 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,3a,4-heptadeuterio-4H-indole is sourced from PubChem (CID 140923187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).