3-ethyl-3a,7a-dihydroindole-1-carbaldehyde

C11H13NO — CID 59950847

IUPAC3-ethyl-3a,7a-dihydroindole-1-carbaldehyde
SMILESCCC1=CN(C=O)C2C=CC=CC12
InChIInChI=1S/C11H13NO/c1-2-9-7-12(8-13)11-6-4-3-5-10(9)11/h3-8,10-11H,2H2,1H3
InChIKeyOFPVJRCKSAOMQT-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.86
Rot. Bonds2

About 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde

3-ethyl-3a,7a-dihydroindole-1-carbaldehyde (PubChem CID 59950847) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-3a,7a-dihydroindole-1-carbaldehyde
PubChem CID59950847
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-ethyl-3a,7a-dihydroindole-1-carbaldehyde
SMILESCCC1=CN(C=O)C2C=CC=CC12
InChIInChI=1S/C11H13NO/c1-2-9-7-12(8-13)11-6-4-3-5-10(9)11/h3-8,10-11H,2H2,1H3
InChIKeyOFPVJRCKSAOMQT-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-3a,7a-dihydroindole-1-carbaldehyde?
The IUPAC name of 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde (CID 59950847) is 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde.
What is the SMILES notation for 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde?
The canonical SMILES for 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde is CCC1=CN(C=O)C2C=CC=CC12.
What is the InChIKey of 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde?
The InChIKey is OFPVJRCKSAOMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-9-7-12(8-13)11-6-4-3-5-10(9)11/h3-8,10-11H,2H2,1H3.
What are the key properties of 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde?
3-ethyl-3a,7a-dihydroindole-1-carbaldehyde has a molecular weight of 175.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3a,7a-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 59950847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).