(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide

C25H31FN4O4S — CID 90232074

IUPAC(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C25H31FN4O4S/c1-16-13-29(21(12-28-16)24(32)27-4)14-23(31)30-15-25(2,3)18-10-19(26)22(11-20(18)30)35(33,34)17-8-6-5-7-9-17/h5-11,16,21,28H,12-15H2,1-4H3,(H,27,32)/t16-,21-/m1/s1
InChIKeyBMSWQLIMHJHOGK-IIBYNOLFSA-N
MW502.61 g/mol
LogP1.69
Rot. Bonds5

About (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide

(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide (PubChem CID 90232074) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide
PubChem CID90232074
Molecular FormulaC25H31FN4O4S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C25H31FN4O4S/c1-16-13-29(21(12-28-16)24(32)27-4)14-23(31)30-15-25(2,3)18-10-19(26)22(11-20(18)30)35(33,34)17-8-6-5-7-9-17/h5-11,16,21,28H,12-15H2,1-4H3,(H,27,32)/t16-,21-/m1/s1
InChIKeyBMSWQLIMHJHOGK-IIBYNOLFSA-N
XLogP1.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 71472075
2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 162669194
1-[6-(benzenesulfonyl)-5-fluoro-2,3-dihydroindol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71472166
1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71472241
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfonamide
CID 71472253
1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232004
1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 90232140
1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232167
1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232251
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide
CID 90232307
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,3,3-trimethyl-2H-indole-6-sulfonamide
CID 90232395
1-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232407

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide?
The IUPAC name of (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide (CID 90232074) is (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide.
What is the SMILES notation for (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide?
The canonical SMILES for (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide is CNC(=O)[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide?
The InChIKey is BMSWQLIMHJHOGK-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-16-13-29(21(12-28-16)24(32)27-4)14-23(31)30-15-25(2,3)18-10-19(26)22(11-20(18)30)35(33,34)17-8-6-5-7-9-17/h5-11,16,21,28H,12-15H2,1-4H3,(H,27,32)/t16-,21-/m1/s1.
What are the key properties of (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide?
(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide is sourced from PubChem (CID 90232074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).