3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

C30H33N2O3+ — CID 72652288

About 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 72652288) has the molecular formula C30H33N2O3+ and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• PubChem CID: 72652288
• Molecular Formula: C30H33N2O3+
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.25
• IUPAC Name: 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• SMILES: COC(C)CCn1c(C)c(C2=C(O)C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)c2ccccc21
• InChI: InChI=1S/C30H32N2O3/c1-18(35-6)15-16-32-19(2)26(20-11-7-9-13-23(20)32)27-28(33)21(29(27)34)17-25-30(3,4)22-12-8-10-14-24(22)31(25)5/h7-14,17-18H,15-16H2,1-6H3/p+1
• InChIKey: XOJPMRVFOYISRK-UHFFFAOYSA-O
• XLogP: 5.86
• TPSA: 54.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.86
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 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The IUPAC name of 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (CID 72652288) is 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

What is the SMILES notation for 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The canonical SMILES for 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is COC(C)CCn1c(C)c(C2=C(O)C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)c2ccccc21.

What is the InChIKey of 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The InChIKey is XOJPMRVFOYISRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O3/c1-18(35-6)15-16-32-19(2)26(20-11-7-9-13-23(20)32)27-28(33)21(29(27)34)17-25-30(3,4)22-12-8-10-14-24(22)31(25)5/h7-14,17-18H,15-16H2,1-6H3/p+1.

What are the key properties of 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 469.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 72652288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).