1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium

C12H18N+ — CID 59643964

IUPAC1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium
SMILESCC(C)[N+]1(C)CCc2ccccc21
InChIInChI=1S/C12H18N/c1-10(2)13(3)9-8-11-6-4-5-7-12(11)13/h4-7,10H,8-9H2,1-3H3/q+1
InChIKeyCSNUMNSVVSCLML-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.59
Rot. Bonds1

About 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium

1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium (PubChem CID 59643964) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium.

Molecular Properties

Compound Name1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium
PubChem CID59643964
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium
SMILESCC(C)[N+]1(C)CCc2ccccc21
InChIInChI=1S/C12H18N/c1-10(2)13(3)9-8-11-6-4-5-7-12(11)13/h4-7,10H,8-9H2,1-3H3/q+1
InChIKeyCSNUMNSVVSCLML-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium?
The IUPAC name of 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium (CID 59643964) is 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium.
What is the SMILES notation for 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium?
The canonical SMILES for 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium is CC(C)[N+]1(C)CCc2ccccc21.
What is the InChIKey of 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium?
The InChIKey is CSNUMNSVVSCLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-10(2)13(3)9-8-11-6-4-5-7-12(11)13/h4-7,10H,8-9H2,1-3H3/q+1.
What are the key properties of 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium?
1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium has a molecular weight of 176.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium is sourced from PubChem (CID 59643964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).