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

C27H34N2O5 — CID 41141099

IUPACethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC[C@@H]3CCCO3)cc12
InChIInChI=1S/C27H34N2O5/c1-4-32-27(31)26-19(3)29(20-9-7-18(2)8-10-20)25-12-11-22(14-24(25)26)34-17-21(30)15-28-16-23-6-5-13-33-23/h7-12,14,21,23,28,30H,4-6,13,15-17H2,1-3H3/t21-,23-/m0/s1
InChIKeyWIOXTSFLNUUGEO-GMAHTHKFSA-N
MW466.58 g/mol
LogP3.93
Rot. Bonds10

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

ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 41141099) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
PubChem CID41141099
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nameethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC[C@@H]3CCCO3)cc12
InChIInChI=1S/C27H34N2O5/c1-4-32-27(31)26-19(3)29(20-9-7-18(2)8-10-20)25-12-11-22(14-24(25)26)34-17-21(30)15-28-16-23-6-5-13-33-23/h7-12,14,21,23,28,30H,4-6,13,15-17H2,1-3H3/t21-,23-/m0/s1
InChIKeyWIOXTSFLNUUGEO-GMAHTHKFSA-N
XLogP3.93
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180103
ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 124767416
[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-(4-methylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180111
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
ethyl 5-[(2R)-2-hydroxy-3-[[(1S,2R)-2-methylcyclohexyl]amino]propoxy]-1,2-dimethylindole-3-carboxylate
CID 124767364
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342
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
1-(3-methoxyphenoxy)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60633751
ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
CID 1235049
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 41141099) is ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC[C@@H]3CCCO3)cc12.
What is the InChIKey of ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
The InChIKey is WIOXTSFLNUUGEO-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-4-32-27(31)26-19(3)29(20-9-7-18(2)8-10-20)25-12-11-22(14-24(25)26)34-17-21(30)15-28-16-23-6-5-13-33-23/h7-12,14,21,23,28,30H,4-6,13,15-17H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?
ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 41141099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).