tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate

C42H58BrN3O6 — CID 161110322

IUPACtert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate
SMILESCOC(=O)/C(=C(\C)N[C@H](C)C1CCCCC1)c1ccccc1Br.Cc1c(C)n([C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc12.O=C=O
InChIInChI=1S/C22H32N2O2.C19H26BrNO2.CO2/c1-15-16(2)24(20-10-8-7-9-19(15)20)17(3)18-11-13-23(14-12-18)21(25)26-22(4,5)6;1-13(15-9-5-4-6-10-15)21-14(2)18(19(22)23-3)16-11-7-8-12-17(16)20;2-1-3/h7-10,17-18H,11-14H2,1-6H3;7-8,11-13,15,21H,4-6,9-10H2,1-3H3;/b;18-14+;/t17-;13-;/m11./s1
InChIKeyUJPJURWNMPVFAR-UGXKPPKDSA-N
MW780.85 g/mol
LogP9.79
Rot. Bonds7

About tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate

tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate (PubChem CID 161110322) has the molecular formula C42H58BrN3O6 and a molecular weight of 780.85 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate
PubChem CID161110322
Molecular FormulaC42H58BrN3O6
Molecular Weight780.85 g/mol
Exact Mass779.35
IUPAC Nametert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate
SMILESCOC(=O)/C(=C(\C)N[C@H](C)C1CCCCC1)c1ccccc1Br.Cc1c(C)n([C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc12.O=C=O
InChIInChI=1S/C22H32N2O2.C19H26BrNO2.CO2/c1-15-16(2)24(20-10-8-7-9-19(15)20)17(3)18-11-13-23(14-12-18)21(25)26-22(4,5)6;1-13(15-9-5-4-6-10-15)21-14(2)18(19(22)23-3)16-11-7-8-12-17(16)20;2-1-3/h7-10,17-18H,11-14H2,1-6H3;7-8,11-13,15,21H,4-6,9-10H2,1-3H3;/b;18-14+;/t17-;13-;/m11./s1
InChIKeyUJPJURWNMPVFAR-UGXKPPKDSA-N
XLogP9.79
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156562120
methyl 2-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]indole-3-carboxylate
CID 175400731
3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid
CID 156540319
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate?
The IUPAC name of tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate (CID 161110322) is tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate?
The canonical SMILES for tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate is COC(=O)/C(=C(\C)N[C@H](C)C1CCCCC1)c1ccccc1Br.Cc1c(C)n([C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc12.O=C=O.
What is the InChIKey of tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate?
The InChIKey is UJPJURWNMPVFAR-UGXKPPKDSA-N. The full InChI is InChI=1S/C22H32N2O2.C19H26BrNO2.CO2/c1-15-16(2)24(20-10-8-7-9-19(15)20)17(3)18-11-13-23(14-12-18)21(25)26-22(4,5)6;1-13(15-9-5-4-6-10-15)21-14(2)18(19(22)23-3)16-11-7-8-12-17(16)20;2-1-3/h7-10,17-18H,11-14H2,1-6H3;7-8,11-13,15,21H,4-6,9-10H2,1-3H3;/b;18-14+;/t17-;13-;/m11./s1.
What are the key properties of tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate?
tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate has a molecular weight of 780.85 g/mol, XLogP of 9.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate is sourced from PubChem (CID 161110322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).