(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate

C35H34N2O3 — CID 140609810

About (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate

(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate (PubChem CID 140609810) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
• PubChem CID: 140609810
• Molecular Formula: C35H34N2O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
• SMILES: CC(C)Oc1ccc(CC[N+]2=C(/C=C3\C(=O)C(c4cn(C)c5ccccc45)=C3[O-])C(C)(C)c3ccccc32)cc1
• InChI: InChI=1S/C35H34N2O3/c1-22(2)40-24-16-14-23(15-17-24)18-19-37-30-13-9-7-11-28(30)35(3,4)31(37)20-26-33(38)32(34(26)39)27-21-36(5)29-12-8-6-10-25(27)29/h6-17,20-22H,18-19H2,1-5H3
• InChIKey: NHKSUQXYHUQHSR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 57.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?

The IUPAC name of (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate (CID 140609810) is (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?

The canonical SMILES for (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate is CC(C)Oc1ccc(CC[N+]2=C(/C=C3\C(=O)C(c4cn(C)c5ccccc45)=C3[O-])C(C)(C)c3ccccc32)cc1.

What is the InChIKey of (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?

The InChIKey is NHKSUQXYHUQHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-22(2)40-24-16-14-23(15-17-24)18-19-37-30-13-9-7-11-28(30)35(3,4)31(37)20-26-33(38)32(34(26)39)27-21-36(5)29-12-8-6-10-25(27)29/h6-17,20-22H,18-19H2,1-5H3.

What are the key properties of (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?

(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate has a molecular weight of 530.67 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140609810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).