2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium

C21H23N2+ — CID 158444634

IUPAC2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium
SMILESCc1c2c(n(-c3ccccc3C(C)C)c1C)-c1cccc[n+]1C2
InChIInChI=1S/C21H23N2/c1-14(2)17-9-5-6-10-19(17)23-16(4)15(3)18-13-22-12-8-7-11-20(22)21(18)23/h5-12,14H,13H2,1-4H3/q+1
InChIKeyUVKDVIMGLGQKJJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.53
Rot. Bonds2

About 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium

2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium (PubChem CID 158444634) has the molecular formula C21H23N2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium.

Molecular Properties

Compound Name2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium
PubChem CID158444634
Molecular FormulaC21H23N2+
Molecular Weight303.43 g/mol
Exact Mass303.19
IUPAC Name2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium
SMILESCc1c2c(n(-c3ccccc3C(C)C)c1C)-c1cccc[n+]1C2
InChIInChI=1S/C21H23N2/c1-14(2)17-9-5-6-10-19(17)23-16(4)15(3)18-13-22-12-8-7-11-20(22)21(18)23/h5-12,14H,13H2,1-4H3/q+1
InChIKeyUVKDVIMGLGQKJJ-UHFFFAOYSA-N
XLogP4.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.53
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium?
The IUPAC name of 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium (CID 158444634) is 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium.
What is the SMILES notation for 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium?
The canonical SMILES for 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium is Cc1c2c(n(-c3ccccc3C(C)C)c1C)-c1cccc[n+]1C2.
What is the InChIKey of 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium?
The InChIKey is UVKDVIMGLGQKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2/c1-14(2)17-9-5-6-10-19(17)23-16(4)15(3)18-13-22-12-8-7-11-20(22)21(18)23/h5-12,14H,13H2,1-4H3/q+1.
What are the key properties of 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium?
2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium has a molecular weight of 303.43 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium is sourced from PubChem (CID 158444634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).