1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium

C13H18N+ — CID 158685627

IUPAC1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium
SMILESCC(C)CC1=C[N+](C)=C2C=CC=CC12
InChIInChI=1S/C13H18N/c1-10(2)8-11-9-14(3)13-7-5-4-6-12(11)13/h4-7,9-10,12H,8H2,1-3H3/q+1
InChIKeySYKXXRVVUILAOY-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.76
Rot. Bonds2

About 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium

1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium (PubChem CID 158685627) has the molecular formula C13H18N+ and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium
PubChem CID158685627
Molecular FormulaC13H18N+
Molecular Weight188.29 g/mol
Exact Mass188.14
IUPAC Name1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium
SMILESCC(C)CC1=C[N+](C)=C2C=CC=CC12
InChIInChI=1S/C13H18N/c1-10(2)8-11-9-14(3)13-7-5-4-6-12(11)13/h4-7,9-10,12H,8H2,1-3H3/q+1
InChIKeySYKXXRVVUILAOY-UHFFFAOYSA-N
XLogP2.76
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium (CID 158685627) is 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium is CC(C)CC1=C[N+](C)=C2C=CC=CC12.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium?
The InChIKey is SYKXXRVVUILAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N/c1-10(2)8-11-9-14(3)13-7-5-4-6-12(11)13/h4-7,9-10,12H,8H2,1-3H3/q+1.
What are the key properties of 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium?
1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium has a molecular weight of 188.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-3aH-indol-1-ium is sourced from PubChem (CID 158685627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).