[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C19H26N2O5S — CID 8783458

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1
InChIInChI=1S/C19H26N2O5S/c1-13-8-14(2)11-20(10-13)18(22)12-26-19(23)16-4-5-17-15(9-16)6-7-21(17)27(3,24)25/h4-5,9,13-14H,6-8,10-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWIPGXXXWMQEVTD-KBPBESRZSA-N
MW394.49 g/mol
LogP1.67
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 8783458) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID8783458
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1
InChIInChI=1S/C19H26N2O5S/c1-13-8-14(2)11-20(10-13)18(22)12-26-19(23)16-4-5-17-15(9-16)6-7-21(17)27(3,24)25/h4-5,9,13-14H,6-8,10-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyWIPGXXXWMQEVTD-KBPBESRZSA-N
XLogP1.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783457
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46822291
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783554
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783563
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 8783458) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is WIPGXXXWMQEVTD-KBPBESRZSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-13-8-14(2)11-20(10-13)18(22)12-26-19(23)16-4-5-17-15(9-16)6-7-21(17)27(3,24)25/h4-5,9,13-14H,6-8,10-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 8783458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).