3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde

C10H11NO2 — CID 112712136

IUPAC3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde
SMILESO=CC1=CC=CC2NC=C(CO)C12
InChIInChI=1S/C10H11NO2/c12-5-7-2-1-3-9-10(7)8(6-13)4-11-9/h1-5,9-11,13H,6H2
InChIKeyKDHMWQPUJPLLAY-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.15
Rot. Bonds2

About 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde

3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde (PubChem CID 112712136) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde.

Molecular Properties

Compound Name3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde
PubChem CID112712136
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde
SMILESO=CC1=CC=CC2NC=C(CO)C12
InChIInChI=1S/C10H11NO2/c12-5-7-2-1-3-9-10(7)8(6-13)4-11-9/h1-5,9-11,13H,6H2
InChIKeyKDHMWQPUJPLLAY-UHFFFAOYSA-N
XLogP0.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.15
H-Bond Donors ≤ 52
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 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde?
The IUPAC name of 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde (CID 112712136) is 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde.
What is the SMILES notation for 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde?
The canonical SMILES for 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde is O=CC1=CC=CC2NC=C(CO)C12.
What is the InChIKey of 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde?
The InChIKey is KDHMWQPUJPLLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-5-7-2-1-3-9-10(7)8(6-13)4-11-9/h1-5,9-11,13H,6H2.
What are the key properties of 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde?
3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde has a molecular weight of 177.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3a,7a-dihydro-1H-indole-4-carbaldehyde is sourced from PubChem (CID 112712136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).