1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid

C31H28ClF4N5O4 — CID 175832272

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175832272) has the molecular formula C31H28ClF4N5O4 and a molecular weight of 646.04 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 175832272
• Molecular Formula: C31H28ClF4N5O4
• Molecular Weight: 646.04 g/mol
• Exact Mass: 645.18
• IUPAC Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3[nH]ccc23)CCN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H27ClFN5O2.C2HF3O2/c1-17-16-35(8-7-32-17)27-13-19(12-25-21(27)5-6-33-25)23-15-20(31)14-22(28(23)37)18-3-4-26(24(30)11-18)36-10-9-34(2)29(36)38;3-2(4,5)1(6)7/h3-6,9-15,17,32-33,37H,7-8,16H2,1-2H3;(H,6,7)/t17-;/m1./s1
• InChIKey: MROWRUORBOZSET-UNTBIKODSA-N
• XLogP: 5.92
• TPSA: 115.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.04
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid (CID 175832272) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid is C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3[nH]ccc23)CCN1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is MROWRUORBOZSET-UNTBIKODSA-N. The full InChI is InChI=1S/C29H27ClFN5O2.C2HF3O2/c1-17-16-35(8-7-32-17)27-13-19(12-25-21(27)5-6-33-25)23-15-20(31)14-22(28(23)37)18-3-4-26(24(30)11-18)36-10-9-34(2)29(36)38;3-2(4,5)1(6)7/h3-6,9-15,17,32-33,37H,7-8,16H2,1-2H3;(H,6,7)/t17-;/m1./s1.

What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid?

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 646.04 g/mol, XLogP of 5.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175832272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).