1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C21H31FN4O3S — CID 90232140

IUPAC1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)N4CCCC4)cc32)CCN1
InChIInChI=1S/C21H31FN4O3S/c1-15-12-24(9-6-23-15)13-20(27)26-14-21(2,3)16-10-17(22)19(11-18(16)26)30(28,29)25-7-4-5-8-25/h10-11,15,23H,4-9,12-14H2,1-3H3/t15-/m1/s1
InChIKeySHVBDBNRIBWPMV-OAHLLOKOSA-N
MW438.57 g/mol
LogP1.53
Rot. Bonds4

About 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 90232140) has the molecular formula C21H31FN4O3S and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID90232140
Molecular FormulaC21H31FN4O3S
Molecular Weight438.57 g/mol
Exact Mass438.21
IUPAC Name1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)N4CCCC4)cc32)CCN1
InChIInChI=1S/C21H31FN4O3S/c1-15-12-24(9-6-23-15)13-20(27)26-14-21(2,3)16-10-17(22)19(11-18(16)26)30(28,29)25-7-4-5-8-25/h10-11,15,23H,4-9,12-14H2,1-3H3/t15-/m1/s1
InChIKeySHVBDBNRIBWPMV-OAHLLOKOSA-N
XLogP1.53
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methyl-2,3-dihydroindol-1-yl)-N-(3-sulfamoylphenyl)acetamide
CID 4364151
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 71472075
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-(3-pyrrolidin-1-ylsulfonylanilino)ethanone
CID 4884596
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
(2R,5R)-1-[2-[6-(benzenesulfonyl)-5-fluoro-3,3-dimethyl-2H-indol-1-yl]-2-oxoethyl]-N,5-dimethylpiperazine-2-carboxamide
CID 90232074
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
1-(5-fluoro-3,3-dimethyl-6-propan-2-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 90240302

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 90232140) is 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)N4CCCC4)cc32)CCN1.
What is the InChIKey of 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is SHVBDBNRIBWPMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31FN4O3S/c1-15-12-24(9-6-23-15)13-20(27)26-14-21(2,3)16-10-17(22)19(11-18(16)26)30(28,29)25-7-4-5-8-25/h10-11,15,23H,4-9,12-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 438.57 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3,3-dimethyl-6-pyrrolidin-1-ylsulfonyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).