(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

C32H23F6N2O2+ — CID 137328351

About (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 137328351) has the molecular formula C32H23F6N2O2+ and a molecular weight of 581.54 g/mol. Its IUPAC name is (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• PubChem CID: 137328351
• Molecular Formula: C32H23F6N2O2+
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.17
• IUPAC Name: (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• SMILES: C[N+]1=C(/C=C2\C(=O)C(c3cn(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc34)=C2O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C32H22F6N2O2/c1-30(2)23-9-5-7-11-25(23)39(3)26(30)15-21-28(41)27(29(21)42)22-16-40(24-10-6-4-8-20(22)24)19-13-17(31(33,34)35)12-18(14-19)32(36,37)38/h4-16H,1-3H3/p+1
• InChIKey: LCLYZPPPWRDIIM-UHFFFAOYSA-O
• XLogP: 8.15
• TPSA: 45.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
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-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The IUPAC name of (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one (CID 137328351) is (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The canonical SMILES for (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is C[N+]1=C(/C=C2\C(=O)C(c3cn(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ccccc34)=C2O)C(C)(C)c2ccccc21.

What is the InChIKey of (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

The InChIKey is LCLYZPPPWRDIIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H22F6N2O2/c1-30(2)23-9-5-7-11-25(23)39(3)26(30)15-21-28(41)27(29(21)42)22-16-40(24-10-6-4-8-20(22)24)19-13-17(31(33,34)35)12-18(14-19)32(36,37)38/h4-16H,1-3H3/p+1.

What are the key properties of (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one?

(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 581.54 g/mol, XLogP of 8.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 137328351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).