4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde

C9H11NO3 — CID 121434378

IUPAC4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2c1C(O)C(O)CC2
InChIInChI=1S/C9H11NO3/c11-4-5-3-10-6-1-2-7(12)9(13)8(5)6/h3-4,7,9-10,12-13H,1-2H2
InChIKeyYNDXFJIBSKNJPU-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.17
Rot. Bonds1

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

4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde (PubChem CID 121434378) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde
PubChem CID121434378
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2c1C(O)C(O)CC2
InChIInChI=1S/C9H11NO3/c11-4-5-3-10-6-1-2-7(12)9(13)8(5)6/h3-4,7,9-10,12-13H,1-2H2
InChIKeyYNDXFJIBSKNJPU-UHFFFAOYSA-N
XLogP0.17
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde?
The IUPAC name of 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde (CID 121434378) is 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde?
The canonical SMILES for 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2c1C(O)C(O)CC2.
What is the InChIKey of 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde?
The InChIKey is YNDXFJIBSKNJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-4-5-3-10-6-1-2-7(12)9(13)8(5)6/h3-4,7,9-10,12-13H,1-2H2.
What are the key properties of 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde?
4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde has a molecular weight of 181.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-4,5,6,7-tetrahydro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 121434378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).