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

C32H30Cl2FN3O7S — CID 46852651

IUPAC2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide
SMILESCC(=O)N1C(=O)[C@@]2(c3ccc(Cl)cc31)C(c1cc(F)ccc1C)NC(=O)C[C@@H]2c1cc(Cl)ccc1OC(C)(C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C32H30Cl2FN3O7S/c1-16-6-9-20(35)14-21(16)28-32(23-10-7-19(34)13-25(23)38(17(2)39)30(32)42)24(15-27(40)36-28)22-12-18(33)8-11-26(22)45-31(3,4)29(41)37-46(5,43)44/h6-14,24,28H,15H2,1-5H3,(H,36,40)(H,37,41)/t24-,28?,32-/m1/s1
InChIKeyIQLNXXXXCBBRDE-QVSBGABPSA-N
MW690.58 g/mol
LogP4.85
Rot. Bonds6

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

2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide (PubChem CID 46852651) has the molecular formula C32H30Cl2FN3O7S and a molecular weight of 690.58 g/mol. Its IUPAC name is 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide
PubChem CID46852651
Molecular FormulaC32H30Cl2FN3O7S
Molecular Weight690.58 g/mol
Exact Mass689.12
IUPAC Name2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide
SMILESCC(=O)N1C(=O)[C@@]2(c3ccc(Cl)cc31)C(c1cc(F)ccc1C)NC(=O)C[C@@H]2c1cc(Cl)ccc1OC(C)(C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C32H30Cl2FN3O7S/c1-16-6-9-20(35)14-21(16)28-32(23-10-7-19(34)13-25(23)38(17(2)39)30(32)42)24(15-27(40)36-28)22-12-18(33)8-11-26(22)45-31(3,4)29(41)37-46(5,43)44/h6-14,24,28H,15H2,1-5H3,(H,36,40)(H,37,41)/t24-,28?,32-/m1/s1
InChIKeyIQLNXXXXCBBRDE-QVSBGABPSA-N
XLogP4.85
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide?
The IUPAC name of 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide (CID 46852651) is 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide.
What is the SMILES notation for 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide?
The canonical SMILES for 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide is CC(=O)N1C(=O)[C@@]2(c3ccc(Cl)cc31)C(c1cc(F)ccc1C)NC(=O)C[C@@H]2c1cc(Cl)ccc1OC(C)(C)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide?
The InChIKey is IQLNXXXXCBBRDE-QVSBGABPSA-N. The full InChI is InChI=1S/C32H30Cl2FN3O7S/c1-16-6-9-20(35)14-21(16)28-32(23-10-7-19(34)13-25(23)38(17(2)39)30(32)42)24(15-27(40)36-28)22-12-18(33)8-11-26(22)45-31(3,4)29(41)37-46(5,43)44/h6-14,24,28H,15H2,1-5H3,(H,36,40)(H,37,41)/t24-,28?,32-/m1/s1.
What are the key properties of 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide?
2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide has a molecular weight of 690.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methyl-N-methylsulfonylpropanamide is sourced from PubChem (CID 46852651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).