1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde

C39H43F3N6O6 — CID 156719445

About 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde

1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde (PubChem CID 156719445) has the molecular formula C39H43F3N6O6 and a molecular weight of 748.80 g/mol. Its IUPAC name is 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
• PubChem CID: 156719445
• Molecular Formula: C39H43F3N6O6
• Molecular Weight: 748.80 g/mol
• Exact Mass: 748.32
• IUPAC Name: 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
• SMILES: C=C/C=C(C=O)\C=C/C.CNCc1ccc(-c2ccc(OC)c3c(C(=O)C(=O)N4CCN(C)CC4)c[nH]c23)o1.O=Cc1ccc(C2(C(F)(F)F)N=N2)cc1.[H][H]
• InChI: InChI=1S/C22H26N4O4.C9H5F3N2O.C8H10O.H2/c1-23-12-14-4-6-17(30-14)15-5-7-18(29-3)19-16(13-24-20(15)19)21(27)22(28)26-10-8-25(2)9-11-26;10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7;1-3-5-8(7-9)6-4-2;/h4-7,13,23-24H,8-12H2,1-3H3;1-5H;3-7H,1H2,2H3;1H/b;;6-4-,8-5+
• InChIKey: IUZLNRBTJPHHPO-QMUCXLFFSA-N
• XLogP: 6.91
• TPSA: 149.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.80
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?

The IUPAC name of 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde (CID 156719445) is 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde.

What is the SMILES notation for 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?

The canonical SMILES for 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde is C=C/C=C(C=O)\C=C/C.CNCc1ccc(-c2ccc(OC)c3c(C(=O)C(=O)N4CCN(C)CC4)c[nH]c23)o1.O=Cc1ccc(C2(C(F)(F)F)N=N2)cc1.[H][H].

What is the InChIKey of 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?

The InChIKey is IUZLNRBTJPHHPO-QMUCXLFFSA-N. The full InChI is InChI=1S/C22H26N4O4.C9H5F3N2O.C8H10O.H2/c1-23-12-14-4-6-17(30-14)15-5-7-18(29-3)19-16(13-24-20(15)19)21(27)22(28)26-10-8-25(2)9-11-26;10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7;1-3-5-8(7-9)6-4-2;/h4-7,13,23-24H,8-12H2,1-3H3;1-5H;3-7H,1H2,2H3;1H/b;;6-4-,8-5+;.

What are the key properties of 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde?

1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde has a molecular weight of 748.80 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-[5-(methylaminomethyl)furan-2-yl]-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal;4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde is sourced from PubChem (CID 156719445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).