methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate

C25H23N3O6 — CID 3281215

IUPACmethyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(=O)N1C1OC(=O)c2ccccc21
InChIInChI=1S/C25H23N3O6/c1-33-25(32)19(12-14-13-26-18-9-5-4-6-15(14)18)27-22(30)20-10-11-21(29)28(20)23-16-7-2-3-8-17(16)24(31)34-23/h2-9,13,19-20,23,26H,10-12H2,1H3,(H,27,30)
InChIKeyDPBPWXVZFNJJOC-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.23
Rot. Bonds6

About methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 3281215) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID3281215
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(=O)N1C1OC(=O)c2ccccc21
InChIInChI=1S/C25H23N3O6/c1-33-25(32)19(12-14-13-26-18-9-5-4-6-15(14)18)27-22(30)20-10-11-21(29)28(20)23-16-7-2-3-8-17(16)24(31)34-23/h2-9,13,19-20,23,26H,10-12H2,1H3,(H,27,30)
InChIKeyDPBPWXVZFNJJOC-UHFFFAOYSA-N
XLogP2.23
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 131664969
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
(2S)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083516
(2R)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 907210
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 56726582
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 5159919
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate (CID 3281215) is methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(=O)N1C1OC(=O)c2ccccc21.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is DPBPWXVZFNJJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-33-25(32)19(12-14-13-26-18-9-5-4-6-15(14)18)27-22(30)20-10-11-21(29)28(20)23-16-7-2-3-8-17(16)24(31)34-23/h2-9,13,19-20,23,26H,10-12H2,1H3,(H,27,30).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 461.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 3281215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).