4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium

C24H27N2+ — CID 140964590

IUPAC4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium
SMILES[2H]C1(C2CCCC2)c2ccccc2-n2c1c(C)[n+](-c1ccccc1C)c2C
InChIInChI=1S/C24H27N2/c1-16-10-4-8-14-21(16)25-17(2)24-23(19-11-5-6-12-19)20-13-7-9-15-22(20)26(24)18(25)3/h4,7-10,13-15,19,23H,5-6,11-12H2,1-3H3/q+1/i23D
InChIKeyVQMCNLUWKYGSQE-WBQFYUNPSA-N
MW344.50 g/mol
LogP5.31
Rot. Bonds2

About 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium

4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium (PubChem CID 140964590) has the molecular formula C24H27N2+ and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium.

Molecular Properties

Compound Name4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium
PubChem CID140964590
Molecular FormulaC24H27N2+
Molecular Weight344.50 g/mol
Exact Mass344.22
IUPAC Name4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium
SMILES[2H]C1(C2CCCC2)c2ccccc2-n2c1c(C)[n+](-c1ccccc1C)c2C
InChIInChI=1S/C24H27N2/c1-16-10-4-8-14-21(16)25-17(2)24-23(19-11-5-6-12-19)20-13-7-9-15-22(20)26(24)18(25)3/h4,7-10,13-15,19,23H,5-6,11-12H2,1-3H3/q+1/i23D
InChIKeyVQMCNLUWKYGSQE-WBQFYUNPSA-N
XLogP5.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium?
The IUPAC name of 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium (CID 140964590) is 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium.
What is the SMILES notation for 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium?
The canonical SMILES for 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium is [2H]C1(C2CCCC2)c2ccccc2-n2c1c(C)[n+](-c1ccccc1C)c2C.
What is the InChIKey of 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium?
The InChIKey is VQMCNLUWKYGSQE-WBQFYUNPSA-N. The full InChI is InChI=1S/C24H27N2/c1-16-10-4-8-14-21(16)25-17(2)24-23(19-11-5-6-12-19)20-13-7-9-15-22(20)26(24)18(25)3/h4,7-10,13-15,19,23H,5-6,11-12H2,1-3H3/q+1/i23D.
What are the key properties of 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium?
4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium has a molecular weight of 344.50 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium is sourced from PubChem (CID 140964590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).