2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate

C31H33N2O4+ — CID 158348704

About 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate

2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate (PubChem CID 158348704) has the molecular formula C31H33N2O4+ and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate.

Molecular Properties

• Compound Name: 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate
• PubChem CID: 158348704
• Molecular Formula: C31H33N2O4+
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.24
• IUPAC Name: 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate
• SMILES: CC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(CCOC=O)c4ccccc34)=C2O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C31H32N2O4/c1-20(2)13-14-33-26-12-8-6-10-24(26)31(3,4)27(33)17-22-29(35)28(30(22)36)23-18-32(15-16-37-19-34)25-11-7-5-9-21(23)25/h5-12,17-20H,13-16H2,1-4H3/p+1
• InChIKey: CZDPOHNTKUPQPM-UHFFFAOYSA-O
• XLogP: 5.72
• TPSA: 71.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate?

The IUPAC name of 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate (CID 158348704) is 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate.

What is the SMILES notation for 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate?

The canonical SMILES for 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate is CC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(CCOC=O)c4ccccc34)=C2O)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate?

The InChIKey is CZDPOHNTKUPQPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32N2O4/c1-20(2)13-14-33-26-12-8-6-10-24(26)31(3,4)27(33)17-22-29(35)28(30(22)36)23-18-32(15-16-37-19-34)25-11-7-5-9-21(23)25/h5-12,17-20H,13-16H2,1-4H3/p+1.

What are the key properties of 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate?

2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate has a molecular weight of 497.62 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate is sourced from PubChem (CID 158348704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).