tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate

C52H58N4O14 — CID 161279684

IUPACtert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
SMILESCOC(=O)/C(=C\c1cn(C(=O)OC(C)(C)C)c2cccc(OC)c12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cccc(OC)c12)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H30N2O7.C26H28N2O7/c2*1-26(2,3)35-25(31)28-15-18(22-20(28)12-9-13-21(22)32-4)14-19(23(29)33-5)27-24(30)34-16-17-10-7-6-8-11-17/h6-13,15,19H,14,16H2,1-5H3,(H,27,30);6-15H,16H2,1-5H3,(H,27,30)/b;19-14+/t19-;/m0./s1
InChIKeyVEXKLIYFRRHFKE-SJGRBXNOSA-N
MW963.05 g/mol
LogP9.32
Rot. Bonds13

About tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate

tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate (PubChem CID 161279684) has the molecular formula C52H58N4O14 and a molecular weight of 963.05 g/mol. Its IUPAC name is tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
PubChem CID161279684
Molecular FormulaC52H58N4O14
Molecular Weight963.05 g/mol
Exact Mass962.39
IUPAC Nametert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
SMILESCOC(=O)/C(=C\c1cn(C(=O)OC(C)(C)C)c2cccc(OC)c12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cccc(OC)c12)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H30N2O7.C26H28N2O7/c2*1-26(2,3)35-25(31)28-15-18(22-20(28)12-9-13-21(22)32-4)14-19(23(29)33-5)27-24(30)34-16-17-10-7-6-8-11-17/h6-13,15,19H,14,16H2,1-5H3,(H,27,30);6-15H,16H2,1-5H3,(H,27,30)/b;19-14+/t19-;/m0./s1
InChIKeyVEXKLIYFRRHFKE-SJGRBXNOSA-N
XLogP9.32
TPSA210.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.05
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 70929343
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
CID 159256167
benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 101204984
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate
CID 163579292
benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane
CID 145381649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate (CID 161279684) is tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate is COC(=O)/C(=C\c1cn(C(=O)OC(C)(C)C)c2cccc(OC)c12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2cccc(OC)c12)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
The InChIKey is VEXKLIYFRRHFKE-SJGRBXNOSA-N. The full InChI is InChI=1S/C26H30N2O7.C26H28N2O7/c2*1-26(2,3)35-25(31)28-15-18(22-20(28)12-9-13-21(22)32-4)14-19(23(29)33-5)27-24(30)34-16-17-10-7-6-8-11-17/h6-13,15,19H,14,16H2,1-5H3,(H,27,30);6-15H,16H2,1-5H3,(H,27,30)/b;19-14+/t19-;/m0./s1.
What are the key properties of tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate?
tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate has a molecular weight of 963.05 g/mol, XLogP of 9.32, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate is sourced from PubChem (CID 161279684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).