1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone

C30H31N4O2+ — CID 127037980

About 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone

1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone (PubChem CID 127037980) has the molecular formula C30H31N4O2+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone
• PubChem CID: 127037980
• Molecular Formula: C30H31N4O2+
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.24
• IUPAC Name: 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone
• SMILES: Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)cc[n+]1CC(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C30H31N4O2/c1-21-32(19-27(35)24-13-12-22-8-4-5-9-23(22)18-24)16-17-33(21)20-28(36)34-15-14-30(2)25-10-6-7-11-26(25)31(3)29(30)34/h4-13,16-18,29H,14-15,19-20H2,1-3H3/q+1
• InChIKey: GDWDEUFQQTXFQB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 49.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?

The IUPAC name of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone (CID 127037980) is 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone.

What is the SMILES notation for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?

The canonical SMILES for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone is Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(C)C23)cc[n+]1CC(=O)c1ccc2ccccc2c1.

What is the InChIKey of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?

The InChIKey is GDWDEUFQQTXFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N4O2/c1-21-32(19-27(35)24-13-12-22-8-4-5-9-23(22)18-24)16-17-33(21)20-28(36)34-15-14-30(2)25-10-6-7-11-26(25)31(3)29(30)34/h4-13,16-18,29H,14-15,19-20H2,1-3H3/q+1.

What are the key properties of 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?

1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone has a molecular weight of 479.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[2-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 127037980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).