2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol

C13H20NO+ — CID 18792623

IUPAC2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol
SMILESCC1C(CCO)c2ccccc2[N+]1(C)C
InChIInChI=1S/C13H20NO/c1-10-11(8-9-15)12-6-4-5-7-13(12)14(10,2)3/h4-7,10-11,15H,8-9H2,1-3H3/q+1
InChIKeyBCPIDZQARDBUKS-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.12
Rot. Bonds2

About 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol

2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol (PubChem CID 18792623) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol
PubChem CID18792623
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Name2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol
SMILESCC1C(CCO)c2ccccc2[N+]1(C)C
InChIInChI=1S/C13H20NO/c1-10-11(8-9-15)12-6-4-5-7-13(12)14(10,2)3/h4-7,10-11,15H,8-9H2,1-3H3/q+1
InChIKeyBCPIDZQARDBUKS-UHFFFAOYSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol?
The IUPAC name of 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol (CID 18792623) is 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol.
What is the SMILES notation for 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol?
The canonical SMILES for 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol is CC1C(CCO)c2ccccc2[N+]1(C)C.
What is the InChIKey of 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol?
The InChIKey is BCPIDZQARDBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO/c1-10-11(8-9-15)12-6-4-5-7-13(12)14(10,2)3/h4-7,10-11,15H,8-9H2,1-3H3/q+1.
What are the key properties of 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol?
2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol has a molecular weight of 206.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol is sourced from PubChem (CID 18792623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).