ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

C28H36N2O4 — CID 1180103

IUPACethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCC(C)CC3)cc12
InChIInChI=1S/C28H36N2O4/c1-5-33-28(32)27-21(4)30(22-8-6-19(2)7-9-22)26-11-10-24(16-25(26)27)34-18-23(31)17-29-14-12-20(3)13-15-29/h6-11,16,20,23,31H,5,12-15,17-18H2,1-4H3/t23-/m0/s1
InChIKeyRGZMWRAGGBERSC-QHCPKHFHSA-N
MW464.61 g/mol
LogP4.90
Rot. Bonds8

About ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 1180103) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
PubChem CID1180103
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Nameethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCC(C)CC3)cc12
InChIInChI=1S/C28H36N2O4/c1-5-33-28(32)27-21(4)30(22-8-6-19(2)7-9-22)26-11-10-24(16-25(26)27)34-18-23(31)17-29-14-12-20(3)13-15-29/h6-11,16,20,23,31H,5,12-15,17-18H2,1-4H3/t23-/m0/s1
InChIKeyRGZMWRAGGBERSC-QHCPKHFHSA-N
XLogP4.90
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180111
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2206265
ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 124767416
ethyl 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 51396686
ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523
[3-[3-ethoxycarbonyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-2-hydroxypropyl]-(2-hydroxyethyl)azanium
CID 4135752
ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 41141099
ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 98183256
ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
ethyl 5-[3-(4-chloroanilino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 5083162
1-[5-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 23604782
1-[5-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
CID 2279297

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 1180103) is ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)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]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The InChIKey is RGZMWRAGGBERSC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-5-33-28(32)27-21(4)30(22-8-6-19(2)7-9-22)26-11-10-24(16-25(26)27)34-18-23(31)17-29-14-12-20(3)13-15-29/h6-11,16,20,23,31H,5,12-15,17-18H2,1-4H3/t23-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 4.90, 8 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]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 1180103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).