N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide

C33H38N3O3+ — CID 177411732

About N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide

N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide (PubChem CID 177411732) has the molecular formula C33H38N3O3+ and a molecular weight of 524.69 g/mol. Its IUPAC name is N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide
• PubChem CID: 177411732
• Molecular Formula: C33H38N3O3+
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.29
• IUPAC Name: N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide
• SMILES: CCN(CC)C(=O)CN1/C(=C/C2=C(O)/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C33H37N3O3/c1-8-35(9-2)29(37)20-36-26-17-13-11-15-24(26)33(5,6)28(36)19-22-30(38)21(31(22)39)18-27-32(3,4)23-14-10-12-16-25(23)34(27)7/h10-19H,8-9,20H2,1-7H3/p+1
• InChIKey: DNOUXGPPZPWYRU-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 63.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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 N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide?

The IUPAC name of N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide (CID 177411732) is N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide.

What is the SMILES notation for N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide?

The canonical SMILES for N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide is CCN(CC)C(=O)CN1/C(=C/C2=C(O)/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide?

The InChIKey is DNOUXGPPZPWYRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37N3O3/c1-8-35(9-2)29(37)20-36-26-17-13-11-15-24(26)33(5,6)28(36)19-22-30(38)21(31(22)39)18-27-32(3,4)23-14-10-12-16-25(23)34(27)7/h10-19H,8-9,20H2,1-7H3/p+1.

What are the key properties of N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide?

N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide has a molecular weight of 524.69 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide is sourced from PubChem (CID 177411732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).