1-methyl-3,5-dihydro-2H-indol-1-ium

C9H12N+ — CID 122386243

IUPAC1-methyl-3,5-dihydro-2H-indol-1-ium
SMILESC[N+]1=C2C=CCC=C2CC1
InChIInChI=1S/C9H12N/c1-10-7-6-8-4-2-3-5-9(8)10/h3-5H,2,6-7H2,1H3/q+1
InChIKeyWWNQBJRKJUMOAK-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.36
Rot. Bonds

About 1-methyl-3,5-dihydro-2H-indol-1-ium

1-methyl-3,5-dihydro-2H-indol-1-ium (PubChem CID 122386243) has the molecular formula C9H12N+ and a molecular weight of 134.20 g/mol. Its IUPAC name is 1-methyl-3,5-dihydro-2H-indol-1-ium.

Molecular Properties

Compound Name1-methyl-3,5-dihydro-2H-indol-1-ium
PubChem CID122386243
Molecular FormulaC9H12N+
Molecular Weight134.20 g/mol
Exact Mass134.10
IUPAC Name1-methyl-3,5-dihydro-2H-indol-1-ium
SMILESC[N+]1=C2C=CCC=C2CC1
InChIInChI=1S/C9H12N/c1-10-7-6-8-4-2-3-5-9(8)10/h3-5H,2,6-7H2,1H3/q+1
InChIKeyWWNQBJRKJUMOAK-UHFFFAOYSA-N
XLogP1.36
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-Ethenyl-4-ethylidene-2,3-dihydropyrrole
CID 90829219
2,3,5-trimethyl-5,6-dihydro-1H-indolizin-4-ium
CID 18684134
2,3-dimethyl-5,6-dihydro-1H-indolizin-4-ium
CID 18684135
6,8-dihydro-7-methyl-2H-pyrrolo[3,4-e]benzimidazole
CID 19425983
1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium
CID 20749701
N,N-dipropyl-4,5,6,7-tetrahydro-2H-indol-5-amine
CID 23463958
2,3-Dihydrocyclopenta[f]indole
CID 53788449
5-Propan-2-yl-2,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 57530991
1,2-Dihydrocyclopenta[e]indole
CID 57781253
1,7-dimethyl-2H-indol-1-ium
CID 59175924
1,4-dimethyl-2H-indol-1-ium
CID 60119061
3-methyl-5,6-dihydro-1H-isoindole
CID 89358184

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-dihydro-2H-indol-1-ium?
The IUPAC name of 1-methyl-3,5-dihydro-2H-indol-1-ium (CID 122386243) is 1-methyl-3,5-dihydro-2H-indol-1-ium.
What is the SMILES notation for 1-methyl-3,5-dihydro-2H-indol-1-ium?
The canonical SMILES for 1-methyl-3,5-dihydro-2H-indol-1-ium is C[N+]1=C2C=CCC=C2CC1.
What is the InChIKey of 1-methyl-3,5-dihydro-2H-indol-1-ium?
The InChIKey is WWNQBJRKJUMOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N/c1-10-7-6-8-4-2-3-5-9(8)10/h3-5H,2,6-7H2,1H3/q+1.
What are the key properties of 1-methyl-3,5-dihydro-2H-indol-1-ium?
1-methyl-3,5-dihydro-2H-indol-1-ium has a molecular weight of 134.20 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-dihydro-2H-indol-1-ium is sourced from PubChem (CID 122386243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).