2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

C29H27F3N4O4 — CID 70661827

About 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid

2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 70661827) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 70661827
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26N4O2.C2HF3O2/c1-31(2)15-16-4-6-17(7-5-16)25-20-10-8-18(12-24(20)29-30-25)22-14-27(22)21-13-19(33-3)9-11-23(21)28-26(27)32;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,28,32)(H,29,30);(H,6,7)
• InChIKey: ZYUXNOHPUYKVBL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid (CID 70661827) is 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C1(CC1c1ccc3c(-c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2.O=C(O)C(F)(F)F.

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

The InChIKey is ZYUXNOHPUYKVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2.C2HF3O2/c1-31(2)15-16-4-6-17(7-5-16)25-20-10-8-18(12-24(20)29-30-25)22-14-27(22)21-13-19(33-3)9-11-23(21)28-26(27)32;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,28,32)(H,29,30);(H,6,7).

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

2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 552.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70661827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).