ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate

C22H32N2O4 — CID 2206265

IUPACethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CN3CCC(C)CC3)cc12
InChIInChI=1S/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-7-6-18(12-19(20)21)28-14-17(25)13-24-10-8-15(2)9-11-24/h6-7,12,15,17,25H,5,8-11,13-14H2,1-4H3/t17-/m0/s1
InChIKeyNCNIMMCOJSVWBM-KRWDZBQOSA-N
MW388.51 g/mol
LogP3.14
Rot. Bonds7

About ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 2206265) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID2206265
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nameethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CN3CCC(C)CC3)cc12
InChIInChI=1S/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-7-6-18(12-19(20)21)28-14-17(25)13-24-10-8-15(2)9-11-24/h6-7,12,15,17,25H,5,8-11,13-14H2,1-4H3/t17-/m0/s1
InChIKeyNCNIMMCOJSVWBM-KRWDZBQOSA-N
XLogP3.14
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180103
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180111
ethyl 5-[(2R)-2-hydroxy-3-[[(1S,2R)-2-methylcyclohexyl]amino]propoxy]-1,2-dimethylindole-3-carboxylate
CID 124767364
ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028326
ethyl 5-[3-(2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028448
ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
CID 3488357
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2957310
ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 124767416
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate (CID 2206265) is ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CN3CCC(C)CC3)cc12.
What is the InChIKey of ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is NCNIMMCOJSVWBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-7-6-18(12-19(20)21)28-14-17(25)13-24-10-8-15(2)9-11-24/h6-7,12,15,17,25H,5,8-11,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 2206265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).