ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid

C111H116N6O18 — CID 158935150

IUPACethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid
SMILESCCOC(=O)c1cc2cccc(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)c2o1.Cn1c(C(=O)O)cc2c(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc21.O=C(O)c1cc2c(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[nH]1.O=C(O)c1cc2cccc(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)c2o1
InChIInChI=1S/C29H31NO5.C28H30N2O4.C27H28N2O4.C27H27NO5/c1-2-33-29(32)27-17-24-8-5-9-26(28(24)35-27)34-19-25(31)18-30-14-12-21(13-15-30)23-11-10-20-6-3-4-7-22(20)16-23;1-29-25-7-4-8-27(24(25)16-26(29)28(32)33)34-18-23(31)17-30-13-11-20(12-14-30)22-10-9-19-5-2-3-6-21(19)15-22;30-22(17-33-26-7-3-6-24-23(26)15-25(28-24)27(31)32)16-29-12-10-19(11-13-29)21-9-8-18-4-1-2-5-20(18)14-21;29-23(17-32-24-7-3-6-22-15-25(27(30)31)33-26(22)24)16-28-12-10-19(11-13-28)21-9-8-18-4-1-2-5-20(18)14-21/h3-11,16-17,21,25,31H,2,12-15,18-19H2,1H3;2-10,15-16,20,23,31H,11-14,17-18H2,1H3,(H,32,33);1-9,14-15,19,22,28,30H,10-13,16-17H2,(H,31,32);1-9,14-15,19,23,29H,10-13,16-17H2,(H,30,31)/t25-;23-;22-;23-/m0000/s1
InChIKeyJJOBEQFTMZXUAM-WSKHULTGSA-N
MW1822.17 g/mol
LogP19.57
Rot. Bonds29

About ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid

ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid (PubChem CID 158935150) has the molecular formula C111H116N6O18 and a molecular weight of 1822.17 g/mol. Its IUPAC name is ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid
PubChem CID158935150
Molecular FormulaC111H116N6O18
Molecular Weight1822.17 g/mol
Exact Mass1820.83
IUPAC Nameethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid
SMILESCCOC(=O)c1cc2cccc(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)c2o1.Cn1c(C(=O)O)cc2c(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc21.O=C(O)c1cc2c(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[nH]1.O=C(O)c1cc2cccc(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)c2o1
InChIInChI=1S/C29H31NO5.C28H30N2O4.C27H28N2O4.C27H27NO5/c1-2-33-29(32)27-17-24-8-5-9-26(28(24)35-27)34-19-25(31)18-30-14-12-21(13-15-30)23-11-10-20-6-3-4-7-22(20)16-23;1-29-25-7-4-8-27(24(25)16-26(29)28(32)33)34-18-23(31)17-30-13-11-20(12-14-30)22-10-9-19-5-2-3-6-21(19)15-22;30-22(17-33-26-7-3-6-24-23(26)15-25(28-24)27(31)32)16-29-12-10-19(11-13-29)21-9-8-18-4-1-2-5-20(18)14-21;29-23(17-32-24-7-3-6-22-15-25(27(30)31)33-26(22)24)16-28-12-10-19(11-13-28)21-9-8-18-4-1-2-5-20(18)14-21/h3-11,16-17,21,25,31H,2,12-15,18-19H2,1H3;2-10,15-16,20,23,31H,11-14,17-18H2,1H3,(H,32,33);1-9,14-15,19,22,28,30H,10-13,16-17H2,(H,31,32);1-9,14-15,19,23,29H,10-13,16-17H2,(H,30,31)/t25-;23-;22-;23-/m0000/s1
InChIKeyJJOBEQFTMZXUAM-WSKHULTGSA-N
XLogP19.57
TPSA316.00 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.17
LogP ≤ 519.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid with MolForge

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Related Compounds

4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
[4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 22729278
ethyl 4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;[7-[(2S)-2-hydroxy-3-(4-naphthalen-2-yl-3,6-dihydro-2H-pyridin-1-yl)propoxy]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide;4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxamide
CID 157311358
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 135794314
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 22729214
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indole-2-carboxylic acid
CID 21327275
ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate
CID 91117226
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-N,N-dimethyl-1H-indole-2-carboxamide
CID 154004811
(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate
CID 142029351
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid?
The IUPAC name of ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid (CID 158935150) is ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid?
The canonical SMILES for ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid is CCOC(=O)c1cc2cccc(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)c2o1.Cn1c(C(=O)O)cc2c(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc21.O=C(O)c1cc2c(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[nH]1.O=C(O)c1cc2cccc(OC[C@@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)c2o1.
What is the InChIKey of ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid?
The InChIKey is JJOBEQFTMZXUAM-WSKHULTGSA-N. The full InChI is InChI=1S/C29H31NO5.C28H30N2O4.C27H28N2O4.C27H27NO5/c1-2-33-29(32)27-17-24-8-5-9-26(28(24)35-27)34-19-25(31)18-30-14-12-21(13-15-30)23-11-10-20-6-3-4-7-22(20)16-23;1-29-25-7-4-8-27(24(25)16-26(29)28(32)33)34-18-23(31)17-30-13-11-20(12-14-30)22-10-9-19-5-2-3-6-21(19)15-22;30-22(17-33-26-7-3-6-24-23(26)15-25(28-24)27(31)32)16-29-12-10-19(11-13-29)21-9-8-18-4-1-2-5-20(18)14-21;29-23(17-32-24-7-3-6-22-15-25(27(30)31)33-26(22)24)16-28-12-10-19(11-13-28)21-9-8-18-4-1-2-5-20(18)14-21/h3-11,16-17,21,25,31H,2,12-15,18-19H2,1H3;2-10,15-16,20,23,31H,11-14,17-18H2,1H3,(H,32,33);1-9,14-15,19,22,28,30H,10-13,16-17H2,(H,31,32);1-9,14-15,19,23,29H,10-13,16-17H2,(H,30,31)/t25-;23-;22-;23-/m0000/s1.
What are the key properties of ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid?
ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid has a molecular weight of 1822.17 g/mol, XLogP of 19.57, 29 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 158935150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).