sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide

C11H11NNa+ — CID 162475748

IUPACsodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide
SMILESC=C1N=C2C=C[C-]=C[C+]2C1(C)C.[Na+]
InChIInChI=1S/C11H11N.Na/c1-8-11(2,3)9-6-4-5-7-10(9)12-8;/h5-7H,1H2,2-3H3;/q;+1
InChIKeyQVEITORQTCCODH-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.51
Rot. Bonds

About sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide

sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide (PubChem CID 162475748) has the molecular formula C11H11NNa+ and a molecular weight of 180.21 g/mol. Its IUPAC name is sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide.

Molecular Properties

Compound Namesodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide
PubChem CID162475748
Molecular FormulaC11H11NNa+
Molecular Weight180.21 g/mol
Exact Mass180.08
IUPAC Namesodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide
SMILESC=C1N=C2C=C[C-]=C[C+]2C1(C)C.[Na+]
InChIInChI=1S/C11H11N.Na/c1-8-11(2,3)9-6-4-5-7-10(9)12-8;/h5-7H,1H2,2-3H3;/q;+1
InChIKeyQVEITORQTCCODH-UHFFFAOYSA-N
XLogP-0.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,3-Tetramethyl-3a,4-dihydroindol-1-ium
CID 20733920
3,4,4-Trimethylcarbazole
CID 22250977
sodium 2,3,3-trimethyl-5H-indol-5-ide
CID 58567027
CID 60091212
CID 60091212
2-tert-butyl-4H-indole
CID 67269557
2,3,3-Trimethyl-6,7-dihydroindole
CID 89133198
4,5,6-triethyl-2-[(1E)-hexa-1,4-dienyl]-3,3-dimethyl-5,6-dihydroindole
CID 123514591
2,3,3-Trimethyl-5,6-dihydroindole
CID 130352800
2-Methylbenzo[d]indole
CID 141370258
9,10,10-Trimethyl-8-azatricyclo[5.3.0.01,3]deca-4,6,8-triene
CID 143027531
2,3,3-Trimethyl-3a,4-dihydroindole
CID 148365743
6,6-Dimethyl-1,4,5,7-tetrahydrocarbazole
CID 151018697

Frequently Asked Questions

What is the IUPAC name of sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide?
The IUPAC name of sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide (CID 162475748) is sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide.
What is the SMILES notation for sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide?
The canonical SMILES for sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide is C=C1N=C2C=C[C-]=C[C+]2C1(C)C.[Na+].
What is the InChIKey of sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide?
The InChIKey is QVEITORQTCCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.Na/c1-8-11(2,3)9-6-4-5-7-10(9)12-8;/h5-7H,1H2,2-3H3;/q;+1.
What are the key properties of sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide?
sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide has a molecular weight of 180.21 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethyl-2-methylidene-5H-indol-3a-ylium-5-ide is sourced from PubChem (CID 162475748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).