[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C20H28N2O5S — CID 11933227

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CCC[C@@H]1C
InChIInChI=1S/C20H28N2O5S/c1-13-5-4-6-17(14(13)2)21-19(23)12-27-20(24)16-7-8-18-15(11-16)9-10-22(18)28(3,25)26/h7-8,11,13-14,17H,4-6,9-10,12H2,1-3H3,(H,21,23)/t13-,14+,17-/m0/s1
InChIKeyJHRCEUQTJROJOG-VBQJREDUSA-N
MW408.52 g/mol
LogP2.11
Rot. Bonds5

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 11933227) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID11933227
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CCC[C@@H]1C
InChIInChI=1S/C20H28N2O5S/c1-13-5-4-6-17(14(13)2)21-19(23)12-27-20(24)16-7-8-18-15(11-16)9-10-22(18)28(3,25)26/h7-8,11,13-14,17H,4-6,9-10,12H2,1-3H3,(H,21,23)/t13-,14+,17-/m0/s1
InChIKeyJHRCEUQTJROJOG-VBQJREDUSA-N
XLogP2.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46822291
[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-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528897
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568502
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 11900625

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 11933227) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is C[C@H]1[C@@H](NC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is JHRCEUQTJROJOG-VBQJREDUSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-13-5-4-6-17(14(13)2)21-19(23)12-27-20(24)16-7-8-18-15(11-16)9-10-22(18)28(3,25)26/h7-8,11,13-14,17H,4-6,9-10,12H2,1-3H3,(H,21,23)/t13-,14+,17-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 11933227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).