(4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate

C35H32N2O2 — CID 140609794

About (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate

(4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate (PubChem CID 140609794) has the molecular formula C35H32N2O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
• PubChem CID: 140609794
• Molecular Formula: C35H32N2O2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.25
• IUPAC Name: (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate
• SMILES: Cc1ccc2c(c1)C1(CCCCC1)C(/C=C1\C(=O)C(c3c(-c4ccccc4)n(C)c4ccccc34)=C1[O-])=[N+]2C
• InChI: InChI=1S/C35H32N2O2/c1-22-16-17-28-26(20-22)35(18-10-5-11-19-35)29(36(28)2)21-25-33(38)31(34(25)39)30-24-14-8-9-15-27(24)37(3)32(30)23-12-6-4-7-13-23/h4,6-9,12-17,20-21H,5,10-11,18-19H2,1-3H3
• InChIKey: OEYUDXPTWYLWLM-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 48.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.36
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 (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

The IUPAC name of (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate (CID 140609794) is (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

The canonical SMILES for (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate is Cc1ccc2c(c1)C1(CCCCC1)C(/C=C1\C(=O)C(c3c(-c4ccccc4)n(C)c4ccccc34)=C1[O-])=[N+]2C.

What is the InChIKey of (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

The InChIKey is OEYUDXPTWYLWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O2/c1-22-16-17-28-26(20-22)35(18-10-5-11-19-35)29(36(28)2)21-25-33(38)31(34(25)39)30-24-14-8-9-15-27(24)37(3)32(30)23-12-6-4-7-13-23/h4,6-9,12-17,20-21H,5,10-11,18-19H2,1-3H3.

What are the key properties of (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate?

(4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate has a molecular weight of 512.65 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(1',5'-dimethylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)methylidene]-2-(1-methyl-2-phenylindol-3-yl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140609794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).