tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate

C28H33ClN2O5 — CID 176958086

IUPACtert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CN(C)CC[C@H]2Oc2c(Cl)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33ClN2O5/c1-17-15-22(29)25(20-11-14-31(24(17)20)27(33)36-28(2,3)4)35-23-12-13-30(5)16-21(23)18-7-9-19(10-8-18)26(32)34-6/h7-11,14-15,21,23H,12-13,16H2,1-6H3/t21-,23+/m0/s1
InChIKeyUMQNEDSVIHXLOZ-JTHBVZDNSA-N
MW513.03 g/mol
LogP6.04
Rot. Bonds4

About tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate

tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate (PubChem CID 176958086) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate
PubChem CID176958086
Molecular FormulaC28H33ClN2O5
Molecular Weight513.03 g/mol
Exact Mass512.21
IUPAC Nametert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CN(C)CC[C@H]2Oc2c(Cl)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33ClN2O5/c1-17-15-22(29)25(20-11-14-31(24(17)20)27(33)36-28(2,3)4)35-23-12-13-30(5)16-21(23)18-7-9-19(10-8-18)26(32)34-6/h7-11,14-15,21,23H,12-13,16H2,1-6H3/t21-,23+/m0/s1
InChIKeyUMQNEDSVIHXLOZ-JTHBVZDNSA-N
XLogP6.04
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958132
tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 171842411
tert-butyl 4-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
CID 171842415
tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
CID 169209688
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate
CID 169209602
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
CID 178046978
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate (CID 176958086) is tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2CN(C)CC[C@H]2Oc2c(Cl)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The InChIKey is UMQNEDSVIHXLOZ-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-17-15-22(29)25(20-11-14-31(24(17)20)27(33)36-28(2,3)4)35-23-12-13-30(5)16-21(23)18-7-9-19(10-8-18)26(32)34-6/h7-11,14-15,21,23H,12-13,16H2,1-6H3/t21-,23+/m0/s1.
What are the key properties of tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate?
tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate has a molecular weight of 513.03 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 176958086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).