[4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid

C30H31ClF5N3O5 — CID 46869823

About [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid

[4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 46869823) has the molecular formula C30H31ClF5N3O5 and a molecular weight of 644.04 g/mol. Its IUPAC name is [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 46869823
• Molecular Formula: C30H31ClF5N3O5
• Molecular Weight: 644.04 g/mol
• Exact Mass: 643.19
• IUPAC Name: [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc2c(F)cc(F)cc2[nH]1)N1CCC([C@H](O)CN2CCC3(CC2)COc2cc(Cl)ccc23)CC1
• InChI: InChI=1S/C28H30ClF2N3O3.C2HF3O2/c29-18-1-2-21-26(11-18)37-16-28(21)5-9-33(10-6-28)15-25(35)17-3-7-34(8-4-17)27(36)24-14-20-22(31)12-19(30)13-23(20)32-24;3-2(4,5)1(6)7/h1-2,11-14,17,25,32,35H,3-10,15-16H2;(H,6,7)/t25-;/m1./s1
• InChIKey: IBAUDFIGEUVYQE-VQIWEWKSSA-N
• XLogP: 5.37
• TPSA: 106.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 46869823) is [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc2c(F)cc(F)cc2[nH]1)N1CCC([C@H](O)CN2CCC3(CC2)COc2cc(Cl)ccc23)CC1.

What is the InChIKey of [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is IBAUDFIGEUVYQE-VQIWEWKSSA-N. The full InChI is InChI=1S/C28H30ClF2N3O3.C2HF3O2/c29-18-1-2-21-26(11-18)37-16-28(21)5-9-33(10-6-28)15-25(35)17-3-7-34(8-4-17)27(36)24-14-20-22(31)12-19(30)13-23(20)32-24;3-2(4,5)1(6)7/h1-2,11-14,17,25,32,35H,3-10,15-16H2;(H,6,7)/t25-;/m1./s1.

What are the key properties of [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid?

[4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 644.04 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-(4,6-difluoro-1H-indol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46869823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).