4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid

C23H23BrN4O6 — CID 67280765

IUPAC4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCC(=O)c1c(C)c(C(=O)O)n(C(C(N)=O)N2CCOCC2)c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C23H23BrN4O6/c1-11-18(12(2)29)17(10-15-14-9-13(24)3-4-16(14)26-21(15)31)28(19(11)23(32)33)22(20(25)30)27-5-7-34-8-6-27/h3-4,9-10,22H,5-8H2,1-2H3,(H2,25,30)(H,26,31)(H,32,33)
InChIKeyHFCSITVXJBZUBS-UHFFFAOYSA-N
MW531.36 g/mol
LogP2.27
Rot. Bonds6

About 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid

4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 67280765) has the molecular formula C23H23BrN4O6 and a molecular weight of 531.36 g/mol. Its IUPAC name is 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID67280765
Molecular FormulaC23H23BrN4O6
Molecular Weight531.36 g/mol
Exact Mass530.08
IUPAC Name4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCC(=O)c1c(C)c(C(=O)O)n(C(C(N)=O)N2CCOCC2)c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C23H23BrN4O6/c1-11-18(12(2)29)17(10-15-14-9-13(24)3-4-16(14)26-21(15)31)28(19(11)23(32)33)22(20(25)30)27-5-7-34-8-6-27/h3-4,9-10,22H,5-8H2,1-2H3,(H2,25,30)(H,26,31)(H,32,33)
InChIKeyHFCSITVXJBZUBS-UHFFFAOYSA-N
XLogP2.27
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (CID 67280765) is 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is CC(=O)c1c(C)c(C(=O)O)n(C(C(N)=O)N2CCOCC2)c1C=C1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is HFCSITVXJBZUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O6/c1-11-18(12(2)29)17(10-15-14-9-13(24)3-4-16(14)26-21(15)31)28(19(11)23(32)33)22(20(25)30)27-5-7-34-8-6-27/h3-4,9-10,22H,5-8H2,1-2H3,(H2,25,30)(H,26,31)(H,32,33).
What are the key properties of 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 531.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(2-amino-1-morpholin-4-yl-2-oxoethyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67280765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).