methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate

C25H34N2O6 — CID 118386751

IUPACmethyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate
SMILESCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C25H34N2O6/c1-25(2,3)33-23(29)26-14-12-17(13-15-26)10-11-19(22(28)31-4)20-16-27(24(30)32-5)21-9-7-6-8-18(20)21/h6-9,16-17,19H,10-15H2,1-5H3
InChIKeyNXAWFQKKLGBASV-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.94
Rot. Bonds5

About methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate

methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate (PubChem CID 118386751) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate
PubChem CID118386751
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namemethyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate
SMILESCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C25H34N2O6/c1-25(2,3)33-23(29)26-14-12-17(13-15-26)10-11-19(22(28)31-4)20-16-27(24(30)32-5)21-9-7-6-8-18(20)21/h6-9,16-17,19H,10-15H2,1-5H3
InChIKeyNXAWFQKKLGBASV-UHFFFAOYSA-N
XLogP4.94
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate with MolForge

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Related Compounds

methyl 3-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)indole-1-carboxylate
CID 90182347
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
8-O-tert-butyl 1-O-methyl 2-(1-methoxycarbonylindol-3-yl)octanedioate;2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 157221097
tert-butyl 4-[2-[3-(1-methylindol-3-yl)propanoyloxy]ethyl]piperidine-1-carboxylate
CID 139404154
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
CID 155124169
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate?
The IUPAC name of methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate (CID 118386751) is methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate.
What is the SMILES notation for methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate?
The canonical SMILES for methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate is COC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cn(C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate?
The InChIKey is NXAWFQKKLGBASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-25(2,3)33-23(29)26-14-12-17(13-15-26)10-11-19(22(28)31-4)20-16-27(24(30)32-5)21-9-7-6-8-18(20)21/h6-9,16-17,19H,10-15H2,1-5H3.
What are the key properties of methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate?
methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate is sourced from PubChem (CID 118386751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).