5,6,7,7a-tetrahydro-3H-indole

C8H11N — CID 90965222

IUPAC5,6,7,7a-tetrahydro-3H-indole
SMILESC1=NC2CCCC=C2C1
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h3,6,8H,1-2,4-5H2
InChIKeyXIMIQXKYKCBPBE-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.94
Rot. Bonds

About 5,6,7,7a-tetrahydro-3H-indole

5,6,7,7a-tetrahydro-3H-indole (PubChem CID 90965222) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-3H-indole.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-3H-indole
PubChem CID90965222
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name5,6,7,7a-tetrahydro-3H-indole
SMILESC1=NC2CCCC=C2C1
InChIInChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h3,6,8H,1-2,4-5H2
InChIKeyXIMIQXKYKCBPBE-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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

3,5,6,8a-Tetrahydroquinoline
CID 90716025
4,5,6,7-tetrahydro-3H-indole
CID 20187842
3,5,6,7-tetrahydro-2H-indole
CID 54251926
2,3-Diethyl-2,5-dihydropyridine
CID 57226784
4,5,6,7-tetrahydro-3H-cyclopenta[b]pyridine
CID 68209656
2,3-dipropyl-2H-pyrrole
CID 89102919
3,4,6,8a-Tetrahydro-1,7-naphthyridine
CID 90705893
3,4,6,8a-Tetrahydroquinoline
CID 91059768
3,5,6,7,8,8a-Hexahydroquinoline
CID 91149336
4-(2,3,4,5-Tetrahydropyridin-2-yl)-2,5-dihydropyridine
CID 91284564
7,7a-dihydro-3H-indole
CID 91394857
5,7a-dihydro-3H-indole
CID 91419055

Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-3H-indole?
The IUPAC name of 5,6,7,7a-tetrahydro-3H-indole (CID 90965222) is 5,6,7,7a-tetrahydro-3H-indole.
What is the SMILES notation for 5,6,7,7a-tetrahydro-3H-indole?
The canonical SMILES for 5,6,7,7a-tetrahydro-3H-indole is C1=NC2CCCC=C2C1.
What is the InChIKey of 5,6,7,7a-tetrahydro-3H-indole?
The InChIKey is XIMIQXKYKCBPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h3,6,8H,1-2,4-5H2.
What are the key properties of 5,6,7,7a-tetrahydro-3H-indole?
5,6,7,7a-tetrahydro-3H-indole has a molecular weight of 121.18 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-3H-indole is sourced from PubChem (CID 90965222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).