1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one

C18H16F2N2O4S — CID 53177081

IUPAC1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(F)c(F)c3)C1)C(=O)N2
InChIInChI=1S/C18H16F2N2O4S/c1-26-11-2-5-16-13(8-11)18(17(23)21-16)6-7-22(10-18)27(24,25)12-3-4-14(19)15(20)9-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,23)
InChIKeyCRTZLWVZYZMBEX-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.26
Rot. Bonds3

About 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one

1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 53177081) has the molecular formula C18H16F2N2O4S and a molecular weight of 394.40 g/mol. Its IUPAC name is 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID53177081
Molecular FormulaC18H16F2N2O4S
Molecular Weight394.40 g/mol
Exact Mass394.08
IUPAC Name1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCOc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(F)c(F)c3)C1)C(=O)N2
InChIInChI=1S/C18H16F2N2O4S/c1-26-11-2-5-16-13(8-11)18(17(23)21-16)6-7-22(10-18)27(24,25)12-3-4-14(19)15(20)9-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,23)
InChIKeyCRTZLWVZYZMBEX-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 53177081) is 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one is COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(F)c(F)c3)C1)C(=O)N2.
What is the InChIKey of 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is CRTZLWVZYZMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4S/c1-26-11-2-5-16-13(8-11)18(17(23)21-16)6-7-22(10-18)27(24,25)12-3-4-14(19)15(20)9-12/h2-5,8-9H,6-7,10H2,1H3,(H,21,23).
What are the key properties of 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one?
1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 394.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,4-difluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 53177081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).