4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde

C9H7NO — CID 101132235

IUPAC4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde
SMILES[2H]c1c([2H])c([2H])c2c(C=O)c[nH]c2c1[2H]
InChIInChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H/i1D,2D,3D,4D
InChIKeyOLNJUISKUQQNIM-RHQRLBAQSA-N
MW149.19 g/mol
LogP1.98
Rot. Bonds1

About 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde

4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde (PubChem CID 101132235) has the molecular formula C9H7NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde
PubChem CID101132235
Molecular FormulaC9H7NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde
SMILES[2H]c1c([2H])c([2H])c2c(C=O)c[nH]c2c1[2H]
InChIInChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H/i1D,2D,3D,4D
InChIKeyOLNJUISKUQQNIM-RHQRLBAQSA-N
XLogP1.98
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4,5,6,7-tetradeuterio-1H-indol-3-yl)prop-2-enoic acid
CID 172653201
5-(fluoromethyl)-1H-indole-3-carbaldehyde
CID 163735426
6-chloro-1H-indole-3-carbaldehyde
CID 12614669
4,5,6,7-tetradeuterio-3-(2-nitroethyl)-1H-indole
CID 24751553
5-chloro-6-hydroxy-1H-indole-3-carbaldehyde
CID 123762927
5H-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde
CID 22605383
5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde
CID 96602958
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
1H-indole-3-carbaldehyde;quinoline
CID 174622034
5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde
CID 123253866
N-[(3-formyl-1H-indol-5-yl)methyl]acetamide
CID 22139326
2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde
CID 162704737

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde?
The IUPAC name of 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde (CID 101132235) is 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde?
The canonical SMILES for 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde is [2H]c1c([2H])c([2H])c2c(C=O)c[nH]c2c1[2H].
What is the InChIKey of 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde?
The InChIKey is OLNJUISKUQQNIM-RHQRLBAQSA-N. The full InChI is InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H/i1D,2D,3D,4D.
What are the key properties of 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde?
4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde has a molecular weight of 149.19 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetradeuterio-1H-indole-3-carbaldehyde is sourced from PubChem (CID 101132235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).