ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate

C22H22FNO4 — CID 156877201

IUPACethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate
SMILESCCOC(=O)c1c([C@H]2CCCO2)n(-c2ccc(F)c(C)c2)c2ccc(O)cc12
InChIInChI=1S/C22H22FNO4/c1-3-27-22(26)20-16-12-15(25)7-9-18(16)24(21(20)19-5-4-10-28-19)14-6-8-17(23)13(2)11-14/h6-9,11-12,19,25H,3-5,10H2,1-2H3/t19-/m1/s1
InChIKeyUPJXHXRTQQAKRV-LJQANCHMSA-N
MW383.42 g/mol
LogP4.81
Rot. Bonds4

About ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate

ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate (PubChem CID 156877201) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate
PubChem CID156877201
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Nameethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate
SMILESCCOC(=O)c1c([C@H]2CCCO2)n(-c2ccc(F)c(C)c2)c2ccc(O)cc12
InChIInChI=1S/C22H22FNO4/c1-3-27-22(26)20-16-12-15(25)7-9-18(16)24(21(20)19-5-4-10-28-19)14-6-8-17(23)13(2)11-14/h6-9,11-12,19,25H,3-5,10H2,1-2H3/t19-/m1/s1
InChIKeyUPJXHXRTQQAKRV-LJQANCHMSA-N
XLogP4.81
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 156877583
3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 169303393
trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate
CID 174145339
ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate
CID 66658069
2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-methylindol-3-yl]butanoic acid
CID 156877319
ethyl 5-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 41141099
3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid
CID 156877275
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 166558922
5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-4-hydroxybenzoic acid
CID 166780112
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878877

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate (CID 156877201) is ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate is CCOC(=O)c1c([C@H]2CCCO2)n(-c2ccc(F)c(C)c2)c2ccc(O)cc12.
What is the InChIKey of ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate?
The InChIKey is UPJXHXRTQQAKRV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-3-27-22(26)20-16-12-15(25)7-9-18(16)24(21(20)19-5-4-10-28-19)14-6-8-17(23)13(2)11-14/h6-9,11-12,19,25H,3-5,10H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate?
ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate is sourced from PubChem (CID 156877201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).