3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid

C20H19BrN2O5 — CID 54078683

IUPAC3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3cc(Br)ccc32)c(CCC(=O)O)c1C
InChIInChI=1S/C20H19BrN2O5/c1-3-28-20(27)18-10(2)12(6-7-17(24)25)16(22-18)9-14-13-5-4-11(21)8-15(13)23-19(14)26/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMLNQHCTWQDPUIQ-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 54078683) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID54078683
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3cc(Br)ccc32)c(CCC(=O)O)c1C
InChIInChI=1S/C20H19BrN2O5/c1-3-28-20(27)18-10(2)12(6-7-17(24)25)16(22-18)9-14-13-5-4-11(21)8-15(13)23-19(14)26/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMLNQHCTWQDPUIQ-UHFFFAOYSA-N
XLogP3.77
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.77
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-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 54078683) is 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid is CCOC(=O)c1[nH]c(C=C2C(=O)Nc3cc(Br)ccc32)c(CCC(=O)O)c1C.
What is the InChIKey of 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is MLNQHCTWQDPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-3-28-20(27)18-10(2)12(6-7-17(24)25)16(22-18)9-14-13-5-4-11(21)8-15(13)23-19(14)26/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 447.29 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 54078683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).