2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

C30H32N2O2 — CID 72652282

About 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (PubChem CID 72652282) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
• PubChem CID: 72652282
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
• SMILES: Cc1c(C2=C([O-])C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)c2ccccc2n1CCC(C)C
• InChI: InChI=1S/C30H32N2O2/c1-18(2)15-16-32-19(3)26(20-11-7-9-13-23(20)32)27-28(33)21(29(27)34)17-25-30(4,5)22-12-8-10-14-24(22)31(25)6/h7-14,17-18H,15-16H2,1-6H3
• InChIKey: PVYAXQCHXOQOMY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 48.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The IUPAC name of 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (CID 72652282) is 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

What is the SMILES notation for 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The canonical SMILES for 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is Cc1c(C2=C([O-])C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)c2ccccc2n1CCC(C)C.

What is the InChIKey of 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The InChIKey is PVYAXQCHXOQOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-18(2)15-16-32-19(3)26(20-11-7-9-13-23(20)32)27-28(33)21(29(27)34)17-25-30(4,5)22-12-8-10-14-24(22)31(25)6/h7-14,17-18H,15-16H2,1-6H3.

What are the key properties of 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate has a molecular weight of 452.60 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is sourced from PubChem (CID 72652282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).