(3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C14H16Cl2N2O4S — CID 170774122

IUPAC(3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOCCS(=O)(=O)N1CC[C@]2(C1)C(=O)Nc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H16Cl2N2O4S/c1-22-4-5-23(20,21)18-3-2-14(8-18)9-6-10(15)11(16)7-12(9)17-13(14)19/h6-7H,2-5,8H2,1H3,(H,17,19)/t14-/m1/s1
InChIKeyGIOYTVLVWASUEA-CQSZACIVSA-N
MW379.27 g/mol
LogP1.87
Rot. Bonds4

About (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 170774122) has the molecular formula C14H16Cl2N2O4S and a molecular weight of 379.27 g/mol. Its IUPAC name is (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID170774122
Molecular FormulaC14H16Cl2N2O4S
Molecular Weight379.27 g/mol
Exact Mass378.02
IUPAC Name(3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOCCS(=O)(=O)N1CC[C@]2(C1)C(=O)Nc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H16Cl2N2O4S/c1-22-4-5-23(20,21)18-3-2-14(8-18)9-6-10(15)11(16)7-12(9)17-13(14)19/h6-7H,2-5,8H2,1H3,(H,17,19)/t14-/m1/s1
InChIKeyGIOYTVLVWASUEA-CQSZACIVSA-N
XLogP1.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 170774122) is (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is COCCS(=O)(=O)N1CC[C@]2(C1)C(=O)Nc1cc(Cl)c(Cl)cc12.
What is the InChIKey of (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is GIOYTVLVWASUEA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4S/c1-22-4-5-23(20,21)18-3-2-14(8-18)9-6-10(15)11(16)7-12(9)17-13(14)19/h6-7H,2-5,8H2,1H3,(H,17,19)/t14-/m1/s1.
What are the key properties of (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 379.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 170774122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).