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

C22H33ClN2O4 — CID 2954950

IUPACethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCC(C)CC3)cc12.Cl
InChIInChI=1S/C22H32N2O4.ClH/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;1H
InChIKeyRZKGATFYRKNIHD-UHFFFAOYSA-N
MW424.97 g/mol
LogP3.56
Rot. Bonds7

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

ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride (PubChem CID 2954950) has the molecular formula C22H33ClN2O4 and a molecular weight of 424.97 g/mol. Its IUPAC name is ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride
PubChem CID2954950
Molecular FormulaC22H33ClN2O4
Molecular Weight424.97 g/mol
Exact Mass424.21
IUPAC Nameethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCC(C)CC3)cc12.Cl
InChIInChI=1S/C22H32N2O4.ClH/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;1H
InChIKeyRZKGATFYRKNIHD-UHFFFAOYSA-N
XLogP3.56
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Mecarbinate
CID 616236
Ethyl 1-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 628089
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxylic acid
CID 1082708
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
4-(3-(9H-carbazol-9-yl)-2-hydroxypropoxy)benzoic acid
CID 2771946
4-{[1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-5-yl]oxy}butan-1-ol
CID 11683348
(S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 44583199
1-[1-(4-Ethoxyphenyl)-5-hydroxy-2-methylindol-3-yl]ethanone
CID 786617
Ethyl 1-(furan-2-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
CID 2883813
1-(4-ethoxyphenyl)-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 742160
5-Methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylic acid
CID 916259
Ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
CID 626459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride (CID 2954950) is ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCC(C)CC3)cc12.Cl.
What is the InChIKey of ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride?
The InChIKey is RZKGATFYRKNIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4.ClH/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;1H.
What are the key properties of ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride?
ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride has a molecular weight of 424.97 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 2954950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).