(3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium

C9H12N+ — CID 122386248

IUPAC(3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium
SMILESC[N+]1=C2C=CC=C[C@H]2CC1
InChIInChI=1S/C9H12N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-5,8H,6-7H2,1H3/q+1/t8-/m0/s1
InChIKeyJAGXLSIKQPGLGQ-QMMMGPOBSA-N
MW134.20 g/mol
LogP1.22
Rot. Bonds

About (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium

(3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium (PubChem CID 122386248) has the molecular formula C9H12N+ and a molecular weight of 134.20 g/mol. Its IUPAC name is (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium.

Molecular Properties

Compound Name(3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium
PubChem CID122386248
Molecular FormulaC9H12N+
Molecular Weight134.20 g/mol
Exact Mass134.10
IUPAC Name(3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium
SMILESC[N+]1=C2C=CC=C[C@H]2CC1
InChIInChI=1S/C9H12N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-5,8H,6-7H2,1H3/q+1/t8-/m0/s1
InChIKeyJAGXLSIKQPGLGQ-QMMMGPOBSA-N
XLogP1.22
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 ≤ 51.22
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

1-methyl-3aH-indazol-1-ium
CID 123264848
(7aR)-2,7a-dihydro-1H-indene
CID 91327704
1,2,3,10a-tetrahydrobenzo[8]annulene
CID 131884681
1,1-dimethyl-2,3,3a,4,5,5a-hexahydrocyclopenta[a]naphthalene
CID 53470693
2-ethyl-4,4a-dihydroquinazoline
CID 138718106
2,3-dimethyl-1,8a-dihydronaphthalene
CID 143243652
1,7a-dihydro-2-benzothiophene
CID 21196856
3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one
CID 164670804
2,3,4,4a-tetrahydroquinazolin-1-ium
CID 173170322
1,4-dimethyl-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium
CID 89324180
2,3,4,4a,5,5a-hexahydro-1H-indeno[1,2-c]pyridine
CID 67906248
(6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine
CID 177452177

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium?
The IUPAC name of (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium (CID 122386248) is (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium.
What is the SMILES notation for (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium?
The canonical SMILES for (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium is C[N+]1=C2C=CC=C[C@H]2CC1.
What is the InChIKey of (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium?
The InChIKey is JAGXLSIKQPGLGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-5,8H,6-7H2,1H3/q+1/t8-/m0/s1.
What are the key properties of (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium?
(3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium has a molecular weight of 134.20 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium is sourced from PubChem (CID 122386248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).