tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate

C29H33BrF2N2O5 — CID 176958132

IUPACtert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CN(CC(F)F)CC[C@H]2Oc2c(Br)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33BrF2N2O5/c1-17-14-22(30)26(20-10-13-34(25(17)20)28(36)39-29(2,3)4)38-23-11-12-33(16-24(31)32)15-21(23)18-6-8-19(9-7-18)27(35)37-5/h6-10,13-14,21,23-24H,11-12,15-16H2,1-5H3/t21-,23+/m0/s1
InChIKeyZBRMEUHIXRTQDW-JTHBVZDNSA-N
MW607.49 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate

tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate (PubChem CID 176958132) has the molecular formula C29H33BrF2N2O5 and a molecular weight of 607.49 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
PubChem CID176958132
Molecular FormulaC29H33BrF2N2O5
Molecular Weight607.49 g/mol
Exact Mass606.15
IUPAC Nametert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CN(CC(F)F)CC[C@H]2Oc2c(Br)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33BrF2N2O5/c1-17-14-22(30)26(20-10-13-34(25(17)20)28(36)39-29(2,3)4)38-23-11-12-33(16-24(31)32)15-21(23)18-6-8-19(9-7-18)27(35)37-5/h6-10,13-14,21,23-24H,11-12,15-16H2,1-5H3/t21-,23+/m0/s1
InChIKeyZBRMEUHIXRTQDW-JTHBVZDNSA-N
XLogP6.78
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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 5-chloro-4-[(3R,4R)-3-(4-methoxycarbonylphenyl)-1-methylpiperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 176958086
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-[4-ethoxy-2-(4-ethoxycarbonylphenyl)cyclohexyl]oxy-5-methoxy-7-methylindole-1-carboxylate
CID 171842415
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 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840412
tert-butyl 4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(propanoylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840534
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid
CID 170169894
tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840561
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate (CID 176958132) is tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2CN(CC(F)F)CC[C@H]2Oc2c(Br)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
The InChIKey is ZBRMEUHIXRTQDW-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H33BrF2N2O5/c1-17-14-22(30)26(20-10-13-34(25(17)20)28(36)39-29(2,3)4)38-23-11-12-33(16-24(31)32)15-21(23)18-6-8-19(9-7-18)27(35)37-5/h6-10,13-14,21,23-24H,11-12,15-16H2,1-5H3/t21-,23+/m0/s1.
What are the key properties of tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate?
tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate has a molecular weight of 607.49 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-[(3R,4R)-1-(2,2-difluoroethyl)-3-(4-methoxycarbonylphenyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 176958132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).