2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one

C33H25FN4O4S — CID 118927807

IUPAC2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one
SMILESC=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)cc2)N1
InChIInChI=1S/C33H25FN4O4S/c1-21-35-32(40)33(36-21,20-37-19-25-9-13-27(34)18-29(25)31(37)39)26-11-7-22(8-12-26)23-10-14-30-24(17-23)15-16-38(30)43(41,42)28-5-3-2-4-6-28/h2-18,36H,1,19-20H2,(H,35,40)/t33-/m0/s1
InChIKeyDKDNUHIHGAGLOV-XIFFEERXSA-N
MW592.65 g/mol
LogP4.73
Rot. Bonds6

About 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one

2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one (PubChem CID 118927807) has the molecular formula C33H25FN4O4S and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one
PubChem CID118927807
Molecular FormulaC33H25FN4O4S
Molecular Weight592.65 g/mol
Exact Mass592.16
IUPAC Name2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one
SMILESC=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)cc2)N1
InChIInChI=1S/C33H25FN4O4S/c1-21-35-32(40)33(36-21,20-37-19-25-9-13-27(34)18-29(25)31(37)39)26-11-7-22(8-12-26)23-10-14-30-24(17-23)15-16-38(30)43(41,42)28-5-3-2-4-6-28/h2-18,36H,1,19-20H2,(H,35,40)/t33-/m0/s1
InChIKeyDKDNUHIHGAGLOV-XIFFEERXSA-N
XLogP4.73
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one (CID 118927807) is 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one is C=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)cc2)N1.
What is the InChIKey of 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one?
The InChIKey is DKDNUHIHGAGLOV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H25FN4O4S/c1-21-35-32(40)33(36-21,20-37-19-25-9-13-27(34)18-29(25)31(37)39)26-11-7-22(8-12-26)23-10-14-30-24(17-23)15-16-38(30)43(41,42)28-5-3-2-4-6-28/h2-18,36H,1,19-20H2,(H,35,40)/t33-/m0/s1.
What are the key properties of 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one?
2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one has a molecular weight of 592.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[4-[1-(benzenesulfonyl)indol-5-yl]phenyl]-2-methylidene-5-oxoimidazolidin-4-yl]methyl]-6-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 118927807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).