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

C9H13N — CID 123685836

IUPAC6-methyl-3a,4,5,7a-tetrahydro-3H-indole
SMILESCC1=CC2N=CCC2CC1
InChIInChI=1S/C9H13N/c1-7-2-3-8-4-5-10-9(8)6-7/h5-6,8-9H,2-4H2,1H3
InChIKeyBCCQQECRUVPNDN-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 6-methyl-3a,4,5,7a-tetrahydro-3H-indole

6-methyl-3a,4,5,7a-tetrahydro-3H-indole (PubChem CID 123685836) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 6-methyl-3a,4,5,7a-tetrahydro-3H-indole.

Molecular Properties

Compound Name6-methyl-3a,4,5,7a-tetrahydro-3H-indole
PubChem CID123685836
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name6-methyl-3a,4,5,7a-tetrahydro-3H-indole
SMILESCC1=CC2N=CCC2CC1
InChIInChI=1S/C9H13N/c1-7-2-3-8-4-5-10-9(8)6-7/h5-6,8-9H,2-4H2,1H3
InChIKeyBCCQQECRUVPNDN-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

2-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
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
(3S)-N-cyclohexyl-3,7-dimethyloct-6-en-1-imine
CID 13509326
(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 102274163
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-1H-isoindole
CID 53791560
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
3,5-Diethyl-2-propyl-2,5-dihydropyridine
CID 57118688

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4,5,7a-tetrahydro-3H-indole?
The IUPAC name of 6-methyl-3a,4,5,7a-tetrahydro-3H-indole (CID 123685836) is 6-methyl-3a,4,5,7a-tetrahydro-3H-indole.
What is the SMILES notation for 6-methyl-3a,4,5,7a-tetrahydro-3H-indole?
The canonical SMILES for 6-methyl-3a,4,5,7a-tetrahydro-3H-indole is CC1=CC2N=CCC2CC1.
What is the InChIKey of 6-methyl-3a,4,5,7a-tetrahydro-3H-indole?
The InChIKey is BCCQQECRUVPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-2-3-8-4-5-10-9(8)6-7/h5-6,8-9H,2-4H2,1H3.
What are the key properties of 6-methyl-3a,4,5,7a-tetrahydro-3H-indole?
6-methyl-3a,4,5,7a-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 6-methyl-3a,4,5,7a-tetrahydro-3H-indole is sourced from PubChem (CID 123685836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).