3,3a,4,7-tetrahydro-2H-indole

C8H11N — CID 54297230

IUPAC3,3a,4,7-tetrahydro-2H-indole
SMILESC1=CCC2CCN=C2C1
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h1-2,7H,3-6H2
InChIKeySBQHZXLYRQXOBQ-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.80
Rot. Bonds

About 3,3a,4,7-tetrahydro-2H-indole

3,3a,4,7-tetrahydro-2H-indole (PubChem CID 54297230) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 3,3a,4,7-tetrahydro-2H-indole.

Molecular Properties

Compound Name3,3a,4,7-tetrahydro-2H-indole
PubChem CID54297230
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name3,3a,4,7-tetrahydro-2H-indole
SMILESC1=CCC2CCN=C2C1
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h1-2,7H,3-6H2
InChIKeySBQHZXLYRQXOBQ-UHFFFAOYSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
Tetrahydro 3h cyclopenta[c]quinoline
CID 66841971
6-fluoro-3,3a,4,5-tetrahydro-2H-indole
CID 123727030
(4Z,9Z)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 11298264
(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 102274163
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
2,3,4,4a-Tetrahydroquinoline
CID 20394214
3,3a,4,5-tetrahydro-2H-indole
CID 53636670
6-Cyclohept-4-en-1-yl-2,3,4,5-tetrahydropyridine
CID 53724743
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,7-tetrahydro-2H-indole?
The IUPAC name of 3,3a,4,7-tetrahydro-2H-indole (CID 54297230) is 3,3a,4,7-tetrahydro-2H-indole.
What is the SMILES notation for 3,3a,4,7-tetrahydro-2H-indole?
The canonical SMILES for 3,3a,4,7-tetrahydro-2H-indole is C1=CCC2CCN=C2C1.
What is the InChIKey of 3,3a,4,7-tetrahydro-2H-indole?
The InChIKey is SBQHZXLYRQXOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h1-2,7H,3-6H2.
What are the key properties of 3,3a,4,7-tetrahydro-2H-indole?
3,3a,4,7-tetrahydro-2H-indole has a molecular weight of 121.18 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,7-tetrahydro-2H-indole is sourced from PubChem (CID 54297230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).