3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile

C33H32FN5O6S — CID 67442957

About 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile

3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile (PubChem CID 67442957) has the molecular formula C33H32FN5O6S and a molecular weight of 645.71 g/mol. Its IUPAC name is 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile
• PubChem CID: 67442957
• Molecular Formula: C33H32FN5O6S
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.21
• IUPAC Name: 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)C)ccc3OC)(N3C[C@H](F)C[C@H]3c3ncco3)c3cc(C#N)ccc32)cc1
• InChI: InChI=1S/C33H32FN5O6S/c1-37(2)19-22-6-12-30(44-4)27(16-22)33(38-20-23(34)17-29(38)31-36-13-14-45-31)26-15-21(18-35)5-11-28(26)39(32(33)40)46(41,42)25-9-7-24(43-3)8-10-25/h5-16,23,29H,17,19-20H2,1-4H3/t23-,29+,33?/m1/s1
• InChIKey: AYEFQLYFIQSMJA-CSNLXPDCSA-N
• XLogP: 4.39
• TPSA: 129.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?

The IUPAC name of 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile (CID 67442957) is 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile.

What is the SMILES notation for 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?

The canonical SMILES for 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)C)ccc3OC)(N3C[C@H](F)C[C@H]3c3ncco3)c3cc(C#N)ccc32)cc1.

What is the InChIKey of 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?

The InChIKey is AYEFQLYFIQSMJA-CSNLXPDCSA-N. The full InChI is InChI=1S/C33H32FN5O6S/c1-37(2)19-22-6-12-30(44-4)27(16-22)33(38-20-23(34)17-29(38)31-36-13-14-45-31)26-15-21(18-35)5-11-28(26)39(32(33)40)46(41,42)25-9-7-24(43-3)8-10-25/h5-16,23,29H,17,19-20H2,1-4H3/t23-,29+,33?/m1/s1.

What are the key properties of 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?

3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile has a molecular weight of 645.71 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-[(2S,4R)-4-fluoro-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67442957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).