5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)

C36H33F6N5O6 — CID 88531289

About 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)

5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88531289) has the molecular formula C36H33F6N5O6 and a molecular weight of 745.68 g/mol. Its IUPAC name is 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 88531289
• Molecular Formula: C36H33F6N5O6
• Molecular Weight: 745.68 g/mol
• Exact Mass: 745.23
• IUPAC Name: 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)C1(CC1c1ccc3c(C#Cc4ccc(CN5CCN(C)CC5)cc4)[nH]nc3c1)C(=O)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H31N5O2.2C2HF3O2/c1-36-13-15-37(16-14-36)20-22-5-3-21(4-6-22)7-11-28-25-10-8-23(17-30(25)35-34-28)27-19-32(27)26-18-24(39-2)9-12-29(26)33-31(32)38;2*3-2(4,5)1(6)7/h3-6,8-10,12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,38)(H,34,35);2*(H,6,7)
• InChIKey: TVBRGYKQDJINGZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 148.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid) (CID 88531289) is 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)C1(CC1c1ccc3c(C#Cc4ccc(CN5CCN(C)CC5)cc4)[nH]nc3c1)C(=O)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TVBRGYKQDJINGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2.2C2HF3O2/c1-36-13-15-37(16-14-36)20-22-5-3-21(4-6-22)7-11-28-25-10-8-23(17-30(25)35-34-28)27-19-32(27)26-18-24(39-2)9-12-29(26)33-31(32)38;2*3-2(4,5)1(6)7/h3-6,8-10,12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,38)(H,34,35);2*(H,6,7).

What are the key properties of 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid)?

5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 745.68 g/mol, XLogP of 5.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2'-[3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]-2H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88531289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).