2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide

C34H34Cl2FN3O7S — CID 46852652

IUPAC2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide
SMILESCCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(C)=O)c1cc(Cl)ccc12)C(=O)NS(C)(=O)=O
InChIInChI=1S/C34H34Cl2FN3O7S/c1-6-33(7-2,31(43)39-48(5,45)46)47-28-13-10-20(35)14-24(28)26-17-29(42)38-30(23-16-22(37)11-8-18(23)3)34(26)25-12-9-21(36)15-27(25)40(19(4)41)32(34)44/h8-16,26,30H,6-7,17H2,1-5H3,(H,38,42)(H,39,43)/t26-,30+,34-/m1/s1
InChIKeyOMNFYYAJIYGMOS-UQXRSUMOSA-N
MW718.63 g/mol
LogP5.63
Rot. Bonds8

About 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide

2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide (PubChem CID 46852652) has the molecular formula C34H34Cl2FN3O7S and a molecular weight of 718.63 g/mol. Its IUPAC name is 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide
PubChem CID46852652
Molecular FormulaC34H34Cl2FN3O7S
Molecular Weight718.63 g/mol
Exact Mass717.15
IUPAC Name2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide
SMILESCCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(C)=O)c1cc(Cl)ccc12)C(=O)NS(C)(=O)=O
InChIInChI=1S/C34H34Cl2FN3O7S/c1-6-33(7-2,31(43)39-48(5,45)46)47-28-13-10-20(35)14-24(28)26-17-29(42)38-30(23-16-22(37)11-8-18(23)3)34(26)25-12-9-21(36)15-27(25)40(19(4)41)32(34)44/h8-16,26,30H,6-7,17H2,1-5H3,(H,38,42)(H,39,43)/t26-,30+,34-/m1/s1
InChIKeyOMNFYYAJIYGMOS-UQXRSUMOSA-N
XLogP5.63
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide?
The IUPAC name of 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide (CID 46852652) is 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide.
What is the SMILES notation for 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide?
The canonical SMILES for 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide is CCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(C)=O)c1cc(Cl)ccc12)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide?
The InChIKey is OMNFYYAJIYGMOS-UQXRSUMOSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O7S/c1-6-33(7-2,31(43)39-48(5,45)46)47-28-13-10-20(35)14-24(28)26-17-29(42)38-30(23-16-22(37)11-8-18(23)3)34(26)25-12-9-21(36)15-27(25)40(19(4)41)32(34)44/h8-16,26,30H,6-7,17H2,1-5H3,(H,38,42)(H,39,43)/t26-,30+,34-/m1/s1.
What are the key properties of 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide?
2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide has a molecular weight of 718.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethyl-N-methylsulfonylbutanamide is sourced from PubChem (CID 46852652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).