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

C9H13N — CID 123157175

IUPAC5-methyl-3a,4,7,7a-tetrahydro-3H-indole
SMILESCC1=CCC2N=CCC2C1
InChIInChI=1S/C9H13N/c1-7-2-3-9-8(6-7)4-5-10-9/h2,5,8-9H,3-4,6H2,1H3
InChIKeyQJFQECGIVVEEEB-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

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

5-methyl-3a,4,7,7a-tetrahydro-3H-indole (PubChem CID 123157175) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 5-methyl-3a,4,7,7a-tetrahydro-3H-indole.

Molecular Properties

Compound Name5-methyl-3a,4,7,7a-tetrahydro-3H-indole
PubChem CID123157175
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name5-methyl-3a,4,7,7a-tetrahydro-3H-indole
SMILESCC1=CCC2N=CCC2C1
InChIInChI=1S/C9H13N/c1-7-2-3-9-8(6-7)4-5-10-9/h2,5,8-9H,3-4,6H2,1H3
InChIKeyQJFQECGIVVEEEB-UHFFFAOYSA-N
XLogP2.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.19
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

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CID 13509326
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
2-Butyl-3,5-dipropyl-2,3-dihydropyridine
CID 85526511
N-cyclohexyl-1-(4,6-dimethylcyclohex-3-en-1-yl)methanimine
CID 23391680
5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine
CID 49760373
5,6,7,7a-tetrahydro-1H-isoindole
CID 53791560
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660
3a,6,7,7a-tetrahydro-1H-isoindole
CID 57114703
3,5-Diethyl-2-propyl-2,5-dihydropyridine
CID 57118688
4,4a,4b,5,6,8a-hexahydro-1H-pyrido[3,4-b]indole
CID 57132388

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3a,4,7,7a-tetrahydro-3H-indole?
The IUPAC name of 5-methyl-3a,4,7,7a-tetrahydro-3H-indole (CID 123157175) is 5-methyl-3a,4,7,7a-tetrahydro-3H-indole.
What is the SMILES notation for 5-methyl-3a,4,7,7a-tetrahydro-3H-indole?
The canonical SMILES for 5-methyl-3a,4,7,7a-tetrahydro-3H-indole is CC1=CCC2N=CCC2C1.
What is the InChIKey of 5-methyl-3a,4,7,7a-tetrahydro-3H-indole?
The InChIKey is QJFQECGIVVEEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-2-3-9-8(6-7)4-5-10-9/h2,5,8-9H,3-4,6H2,1H3.
What are the key properties of 5-methyl-3a,4,7,7a-tetrahydro-3H-indole?
5-methyl-3a,4,7,7a-tetrahydro-3H-indole has a molecular weight of 135.21 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3a,4,7,7a-tetrahydro-3H-indole is sourced from PubChem (CID 123157175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).