1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione

C27H23FN2O6S — CID 10165040

IUPAC1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O
InChIInChI=1S/C27H23FN2O6S/c1-36-17-10-12-21-19(15-17)25(31)27(33)30(21)23-7-5-13-29(26(23)32)22-11-9-16(14-20(22)28)18-6-3-4-8-24(18)37(2,34)35/h3-4,6,8-12,14-15,23H,5,7,13H2,1-2H3
InChIKeyUJZJALLTVSODBU-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.63
Rot. Bonds5

About 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione

1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione (PubChem CID 10165040) has the molecular formula C27H23FN2O6S and a molecular weight of 522.55 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione
PubChem CID10165040
Molecular FormulaC27H23FN2O6S
Molecular Weight522.55 g/mol
Exact Mass522.13
IUPAC Name1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O
InChIInChI=1S/C27H23FN2O6S/c1-36-17-10-12-21-19(15-17)25(31)27(33)30(21)23-7-5-13-29(26(23)32)22-11-9-16(14-20(22)28)18-6-3-4-8-24(18)37(2,34)35/h3-4,6,8-12,14-15,23H,5,7,13H2,1-2H3
InChIKeyUJZJALLTVSODBU-UHFFFAOYSA-N
XLogP3.63
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one
CID 10185869
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-4-methoxybenzamide
CID 22313526
2-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 22313503
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate
CID 10290214
(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-3-amine
CID 91041908
2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 10197193
2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
CID 70326361
6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1,2,4,5-tetrahydropyrazolo[3,4-c]pyridine
CID 141036855
N-[1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-N-methylmethanesulfonamide
CID 58778144
5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione
CID 63191796
1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile
CID 91449696

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione?
The IUPAC name of 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione (CID 10165040) is 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione.
What is the SMILES notation for 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione?
The canonical SMILES for 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione is COc1ccc2c(c1)C(=O)C(=O)N2C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O.
What is the InChIKey of 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione?
The InChIKey is UJZJALLTVSODBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O6S/c1-36-17-10-12-21-19(15-17)25(31)27(33)30(21)23-7-5-13-29(26(23)32)22-11-9-16(14-20(22)28)18-6-3-4-8-24(18)37(2,34)35/h3-4,6,8-12,14-15,23H,5,7,13H2,1-2H3.
What are the key properties of 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione?
1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione has a molecular weight of 522.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-methoxyindole-2,3-dione is sourced from PubChem (CID 10165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).