3a,4,5,7a-tetrahydro-3H-indole

C8H11N — CID 90988248

IUPAC3a,4,5,7a-tetrahydro-3H-indole
SMILESC1=CC2N=CCC2CC1
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,6-8H,1,3,5H2
InChIKeyYTXYHQMVEMGLBC-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.80
Rot. Bonds

About 3a,4,5,7a-tetrahydro-3H-indole

3a,4,5,7a-tetrahydro-3H-indole (PubChem CID 90988248) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydro-3H-indole.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydro-3H-indole
PubChem CID90988248
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name3a,4,5,7a-tetrahydro-3H-indole
SMILESC1=CC2N=CCC2CC1
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,6-8H,1,3,5H2
InChIKeyYTXYHQMVEMGLBC-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-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
2,3-Diethyl-2,3-dihydropyridine
CID 53814937
3-ethyl-5-fluoro-3a,7a-dihydro-3H-indole
CID 91299299
(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
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
2-Azabicyclo[2.2.1]hepta-2,5-diene
CID 15178579
7,7a-dihydro-4aH-cyclopenta[b]pyridine
CID 20067303
N-cyclohexyl-1-[(4Z)-cyclooct-4-en-1-yl]methanimine
CID 23391679
5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine
CID 49760373
3,3a,4,5-tetrahydro-2H-indole
CID 53636670
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,7a-tetrahydro-3H-indole?
The IUPAC name of 3a,4,5,7a-tetrahydro-3H-indole (CID 90988248) is 3a,4,5,7a-tetrahydro-3H-indole.
What is the SMILES notation for 3a,4,5,7a-tetrahydro-3H-indole?
The canonical SMILES for 3a,4,5,7a-tetrahydro-3H-indole is C1=CC2N=CCC2CC1.
What is the InChIKey of 3a,4,5,7a-tetrahydro-3H-indole?
The InChIKey is YTXYHQMVEMGLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,6-8H,1,3,5H2.
What are the key properties of 3a,4,5,7a-tetrahydro-3H-indole?
3a,4,5,7a-tetrahydro-3H-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 3a,4,5,7a-tetrahydro-3H-indole is sourced from PubChem (CID 90988248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).