4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole

C10H10N2O2 — CID 24751553

IUPAC4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole
SMILES[2H]c1c([2H])c([2H])c2c(CC[N+](=O)[O-])c[nH]c2c1[2H]
InChIInChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2/i1D,2D,3D,4D
InChIKeyWPXDYLYFORNDRP-RHQRLBAQSA-N
MW194.23 g/mol
LogP1.99
Rot. Bonds3

About 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole

4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole (PubChem CID 24751553) has the molecular formula C10H10N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole.

Molecular Properties

Compound Name4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole
PubChem CID24751553
Molecular FormulaC10H10N2O2
Molecular Weight194.23 g/mol
Exact Mass194.10
IUPAC Name4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole
SMILES[2H]c1c([2H])c([2H])c2c(CC[N+](=O)[O-])c[nH]c2c1[2H]
InChIInChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2/i1D,2D,3D,4D
InChIKeyWPXDYLYFORNDRP-RHQRLBAQSA-N
XLogP1.99
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4,5,6,7-tetradeuterio-1H-indol-3-yl)methanamine
CID 169442467
6-methoxy-3-(2-nitroethyl)-1H-indole
CID 71331242
6-isocyano-3-(2-nitroethyl)-1H-indole
CID 163597212
1,1-dideuterio-N,N-dimethyl-2-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)ethanamine
CID 163933094
(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole
CID 124725126
(1E,3E)-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobuta-1,3-dien-1-amine
CID 10825034
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
[(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate
CID 11140754
hydroxy-[2-(1H-indol-3-yl)ethoxy]-oxoazanium
CID 165088178
[4-(2-nitroethyl)phenyl]methanol
CID 58219289
3-(2-azidoethyl)-5-nitro-1H-indole
CID 123550245
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole?
The IUPAC name of 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole (CID 24751553) is 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole.
What is the SMILES notation for 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole?
The canonical SMILES for 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole is [2H]c1c([2H])c([2H])c2c(CC[N+](=O)[O-])c[nH]c2c1[2H].
What is the InChIKey of 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole?
The InChIKey is WPXDYLYFORNDRP-RHQRLBAQSA-N. The full InChI is InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2/i1D,2D,3D,4D.
What are the key properties of 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole?
4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole has a molecular weight of 194.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole is sourced from PubChem (CID 24751553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).