3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

C20H20N2O5 — CID 54246135

IUPAC3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3ccccc32)c(CCC(=O)O)c1C
InChIInChI=1S/C20H20N2O5/c1-3-27-20(26)18-11(2)12(8-9-17(23)24)16(21-18)10-14-13-6-4-5-7-15(13)22-19(14)25/h4-7,10,21H,3,8-9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQTJYBFNTSBGAQN-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.01
Rot. Bonds6

About 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 54246135) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID54246135
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3ccccc32)c(CCC(=O)O)c1C
InChIInChI=1S/C20H20N2O5/c1-3-27-20(26)18-11(2)12(8-9-17(23)24)16(21-18)10-14-13-6-4-5-7-15(13)22-19(14)25/h4-7,10,21H,3,8-9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQTJYBFNTSBGAQN-UHFFFAOYSA-N
XLogP3.01
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 54246135) is 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is CCOC(=O)c1[nH]c(C=C2C(=O)Nc3ccccc32)c(CCC(=O)O)c1C.
What is the InChIKey of 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is QTJYBFNTSBGAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-27-20(26)18-11(2)12(8-9-17(23)24)16(21-18)10-14-13-6-4-5-7-15(13)22-19(14)25/h4-7,10,21H,3,8-9H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxycarbonyl-4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 54246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).