2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid

C27H28N2O5 — CID 59288291

About 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid

2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid (PubChem CID 59288291) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid
• PubChem CID: 59288291
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid
• SMILES: CCN(CC)C1=CC(=O)/C(=C2\C(=O)C(C=C3N(C)c4ccc(C(=O)O)cc4C3(C)C)=C2O)C=C1
• InChI: InChI=1S/C27H28N2O5/c1-6-29(7-2)16-9-10-17(21(30)13-16)23-24(31)18(25(23)32)14-22-27(3,4)19-12-15(26(33)34)8-11-20(19)28(22)5/h8-14,31H,6-7H2,1-5H3,(H,33,34)/b22-14?,23-17-
• InChIKey: XUQMFFCVGRLOCN-MLDFAJRUSA-N
• XLogP: 4.05
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?

The IUPAC name of 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid (CID 59288291) is 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid.

What is the SMILES notation for 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?

The canonical SMILES for 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid is CCN(CC)C1=CC(=O)/C(=C2\C(=O)C(C=C3N(C)c4ccc(C(=O)O)cc4C3(C)C)=C2O)C=C1.

What is the InChIKey of 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?

The InChIKey is XUQMFFCVGRLOCN-MLDFAJRUSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-6-29(7-2)16-9-10-17(21(30)13-16)23-24(31)18(25(23)32)14-22-27(3,4)19-12-15(26(33)34)8-11-20(19)28(22)5/h8-14,31H,6-7H2,1-5H3,(H,33,34)/b22-14?,23-17-.

What are the key properties of 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid?

2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid is sourced from PubChem (CID 59288291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).