(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

C30H32N2O2 — CID 58421179

About (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (PubChem CID 58421179) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
• PubChem CID: 58421179
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
• SMILES: CCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C30H32N2O2/c1-7-16-32-24-15-11-9-13-22(24)30(4,5)26(32)18-20-27(33)19(28(20)34)17-25-29(2,3)21-12-8-10-14-23(21)31(25)6/h8-15,17-18H,7,16H2,1-6H3
• InChIKey: NJRBMIBLUIANBL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.91
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)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The IUPAC name of (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (CID 58421179) is (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

What is the SMILES notation for (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The canonical SMILES for (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is CCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

The InChIKey is NJRBMIBLUIANBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-7-16-32-24-15-11-9-13-22(24)30(4,5)26(32)18-20-27(33)19(28(20)34)17-25-29(2,3)21-12-8-10-14-23(21)31(25)6/h8-15,17-18H,7,16H2,1-6H3.

What are the key properties of (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?

(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-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 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is sourced from PubChem (CID 58421179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).