methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H32N2O6 — CID 155933885

IUPACmethyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)/C=C/c1cccc(-n2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c3ccccc32)c1
InChIInChI=1S/C28H32N2O6/c1-6-35-25(31)15-14-19-10-9-11-21(16-19)30-18-20(22-12-7-8-13-24(22)30)17-23(26(32)34-5)29-27(33)36-28(2,3)4/h7-16,18,23H,6,17H2,1-5H3,(H,29,33)/b15-14+/t23-/m0/s1
InChIKeyLHGSXDBHNOYANN-NSFRLNINSA-N
MW492.57 g/mol
LogP4.82
Rot. Bonds8

About methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 155933885) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID155933885
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Namemethyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)/C=C/c1cccc(-n2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c3ccccc32)c1
InChIInChI=1S/C28H32N2O6/c1-6-35-25(31)15-14-19-10-9-11-21(16-19)30-18-20(22-12-7-8-13-24(22)30)17-23(26(32)34-5)29-27(33)36-28(2,3)4/h7-16,18,23H,6,17H2,1-5H3,(H,29,33)/b15-14+/t23-/m0/s1
InChIKeyLHGSXDBHNOYANN-NSFRLNINSA-N
XLogP4.82
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 10668806
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
benzyl (2S)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23378121
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
(2R)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 122211576
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10692585
methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S)-3-[1-(4-methylphenyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 155933887
[3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10768745
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate
CID 139980529

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 155933885) is methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)/C=C/c1cccc(-n2cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c3ccccc32)c1.
What is the InChIKey of methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LHGSXDBHNOYANN-NSFRLNINSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-6-35-25(31)15-14-19-10-9-11-21(16-19)30-18-20(22-12-7-8-13-24(22)30)17-23(26(32)34-5)29-27(33)36-28(2,3)4/h7-16,18,23H,6,17H2,1-5H3,(H,29,33)/b15-14+/t23-/m0/s1.
What are the key properties of methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 492.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 155933885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).