3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one

C14H18NO3+ — CID 164670804

IUPAC3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one
SMILESC[N+]1=C2C=CC=CC2C(C)(CC2OCCO2)C1=O
InChIInChI=1S/C14H18NO3/c1-14(9-12-17-7-8-18-12)10-5-3-4-6-11(10)15(2)13(14)16/h3-6,10,12H,7-9H2,1-2H3/q+1
InChIKeyJZHDUDZQQIYIOV-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.12
Rot. Bonds2

About 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one

3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one (PubChem CID 164670804) has the molecular formula C14H18NO3+ and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one
PubChem CID164670804
Molecular FormulaC14H18NO3+
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one
SMILESC[N+]1=C2C=CC=CC2C(C)(CC2OCCO2)C1=O
InChIInChI=1S/C14H18NO3/c1-14(9-12-17-7-8-18-12)10-5-3-4-6-11(10)15(2)13(14)16/h3-6,10,12H,7-9H2,1-2H3/q+1
InChIKeyJZHDUDZQQIYIOV-UHFFFAOYSA-N
XLogP1.12
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one?
The IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one (CID 164670804) is 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one?
The canonical SMILES for 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one is C[N+]1=C2C=CC=CC2C(C)(CC2OCCO2)C1=O.
What is the InChIKey of 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one?
The InChIKey is JZHDUDZQQIYIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO3/c1-14(9-12-17-7-8-18-12)10-5-3-4-6-11(10)15(2)13(14)16/h3-6,10,12H,7-9H2,1-2H3/q+1.
What are the key properties of 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one?
3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one has a molecular weight of 248.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-3aH-indol-1-ium-2-one is sourced from PubChem (CID 164670804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).