2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C33H35N5O — CID 123730461

About 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 123730461) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 123730461
• Molecular Formula: C33H35N5O
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.28
• IUPAC Name: 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: CC1CN(Cc2ccc(/C=C/c3n[nH]c4cc(C5CC56C(=O)Nc5ccccc56)ccc34)cc2)CC(C)N1C
• InChI: InChI=1S/C33H35N5O/c1-21-18-38(19-22(2)37(21)3)20-24-10-8-23(9-11-24)12-15-29-26-14-13-25(16-31(26)36-35-29)28-17-33(28)27-6-4-5-7-30(27)34-32(33)39/h4-16,21-22,28H,17-20H2,1-3H3,(H,34,39)(H,35,36)/b15-12+
• InChIKey: URVYHEBYZIZVST-NTCAYCPXSA-N
• XLogP: 5.64
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 123730461) is 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CC1CN(Cc2ccc(/C=C/c3n[nH]c4cc(C5CC56C(=O)Nc5ccccc56)ccc34)cc2)CC(C)N1C.

What is the InChIKey of 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is URVYHEBYZIZVST-NTCAYCPXSA-N. The full InChI is InChI=1S/C33H35N5O/c1-21-18-38(19-22(2)37(21)3)20-24-10-8-23(9-11-24)12-15-29-26-14-13-25(16-31(26)36-35-29)28-17-33(28)27-6-4-5-7-30(27)34-32(33)39/h4-16,21-22,28H,17-20H2,1-3H3,(H,34,39)(H,35,36)/b15-12+.

What are the key properties of 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 517.68 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 123730461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).