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

C10H14N+ — CID 122386246

IUPAC(3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium
SMILESCC[N+]1=C2C=CC=C[C@H]2CC1
InChIInChI=1S/C10H14N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-6,9H,2,7-8H2,1H3/q+1/t9-/m0/s1
InChIKeyNDRUHJUWYAZRKD-VIFPVBQESA-N
MW148.23 g/mol
LogP1.61
Rot. Bonds1

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

(3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium (PubChem CID 122386246) has the molecular formula C10H14N+ and a molecular weight of 148.23 g/mol. Its IUPAC name is (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium.

Molecular Properties

Compound Name(3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium
PubChem CID122386246
Molecular FormulaC10H14N+
Molecular Weight148.23 g/mol
Exact Mass148.11
IUPAC Name(3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium
SMILESCC[N+]1=C2C=CC=C[C@H]2CC1
InChIInChI=1S/C10H14N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-6,9H,2,7-8H2,1H3/q+1/t9-/m0/s1
InChIKeyNDRUHJUWYAZRKD-VIFPVBQESA-N
XLogP1.61
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.61
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

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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
1,3-dimethyl-7,7a-dihydro-1H-cyclopenta[c]pyridine
CID 90876564
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
(4R)-4-ethyl-3,4-dihydro-2H-1-benzazepine
CID 126754492
4-ethyl-3,4-dihydro-2H-1-benzazepine
CID 126754494
Ethyl-(4-methylidenecyclohexa-2,5-dien-1-ylidene)-(4-methylpentyl)azanium
CID 142290217
3,4,7-trimethyl-6,7-dihydro-1H-isoindole
CID 146259336
1-(3aH-indol-3-yl)-N,N-dimethylmethanamine
CID 152743255

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium?
The IUPAC name of (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium (CID 122386246) is (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium.
What is the SMILES notation for (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium?
The canonical SMILES for (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium is CC[N+]1=C2C=CC=C[C@H]2CC1.
What is the InChIKey of (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium?
The InChIKey is NDRUHJUWYAZRKD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-6,9H,2,7-8H2,1H3/q+1/t9-/m0/s1.
What are the key properties of (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium?
(3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium has a molecular weight of 148.23 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-ethyl-3,3a-dihydro-2H-indol-1-ium is sourced from PubChem (CID 122386246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).