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

C11H16N+ — CID 122386249

IUPAC(3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium
SMILESCC(C)[N+]1=C2C=CC=C[C@H]2CC1
InChIInChI=1S/C11H16N/c1-9(2)12-8-7-10-5-3-4-6-11(10)12/h3-6,9-10H,7-8H2,1-2H3/q+1/t10-/m0/s1
InChIKeyGQISFPVMIZHOKY-JTQLQIEISA-N
MW162.26 g/mol
LogP1.99
Rot. Bonds1

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

(3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium (PubChem CID 122386249) has the molecular formula C11H16N+ and a molecular weight of 162.26 g/mol. Its IUPAC name is (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium.

Molecular Properties

Compound Name(3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium
PubChem CID122386249
Molecular FormulaC11H16N+
Molecular Weight162.26 g/mol
Exact Mass162.13
IUPAC Name(3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium
SMILESCC(C)[N+]1=C2C=CC=C[C@H]2CC1
InChIInChI=1S/C11H16N/c1-9(2)12-8-7-10-5-3-4-6-11(10)12/h3-6,9-10H,7-8H2,1-2H3/q+1/t10-/m0/s1
InChIKeyGQISFPVMIZHOKY-JTQLQIEISA-N
XLogP1.99
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 51.99
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

3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole
CID 20634344
2-(1-ethylpiperidin-4-yl)-2H-indole
CID 57002424
2-methyl-3,3a-dihydro-2H-indole
CID 57683757
6-methyl-3,3a-dihydro-2H-indole
CID 59447031
(3Z)-2-ethyl-6-methyl-3-prop-2-enylidene-4,5,7,7a-tetrahydro-3aH-pyrrolo[2,3-c]pyridine
CID 90774321
1,3-dimethyl-7,7a-dihydro-1H-cyclopenta[c]pyridine
CID 90876564
ethane;2-methyl-3a,7a-dihydro-3H-indole
CID 91173425
8,10-dimethyl-9,10,11,12a-tetrahydro-4aH-isoindolo[2,1-a]quinolin-12-ium
CID 91176442
4,6,6a,7-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
CID 91394282
ethane;2-methyl-3,3a-dihydro-2H-indole
CID 91466382
1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium
CID 123491289
Ethyl-(4-methylidenecyclohexa-2,5-dien-1-ylidene)-(4-methylpentyl)azanium
CID 142290217

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium?
The IUPAC name of (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium (CID 122386249) is (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium.
What is the SMILES notation for (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium?
The canonical SMILES for (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium is CC(C)[N+]1=C2C=CC=C[C@H]2CC1.
What is the InChIKey of (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium?
The InChIKey is GQISFPVMIZHOKY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N/c1-9(2)12-8-7-10-5-3-4-6-11(10)12/h3-6,9-10H,7-8H2,1-2H3/q+1/t10-/m0/s1.
What are the key properties of (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium?
(3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium has a molecular weight of 162.26 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium is sourced from PubChem (CID 122386249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).