1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid

C32H36N4O5 — CID 67282886

IUPAC1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc2c(c1)NC(=O)C2=Cc1c(C)c(C(=O)O)c(C)n1C(C(N)=O)N1CCCC1
InChIInChI=1S/C32H36N4O5/c1-17(2)20-9-11-27(41-5)23(14-20)21-8-10-22-24(30(38)34-25(22)15-21)16-26-18(3)28(32(39)40)19(4)36(26)31(29(33)37)35-12-6-7-13-35/h8-11,14-17,31H,6-7,12-13H2,1-5H3,(H2,33,37)(H,34,38)(H,39,40)
InChIKeyIOOKAZRIVHBEOT-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.17
Rot. Bonds8

About 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid

1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 67282886) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid
PubChem CID67282886
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc2c(c1)NC(=O)C2=Cc1c(C)c(C(=O)O)c(C)n1C(C(N)=O)N1CCCC1
InChIInChI=1S/C32H36N4O5/c1-17(2)20-9-11-27(41-5)23(14-20)21-8-10-22-24(30(38)34-25(22)15-21)16-26-18(3)28(32(39)40)19(4)36(26)31(29(33)37)35-12-6-7-13-35/h8-11,14-17,31H,6-7,12-13H2,1-5H3,(H2,33,37)(H,34,38)(H,39,40)
InChIKeyIOOKAZRIVHBEOT-UHFFFAOYSA-N
XLogP5.17
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid (CID 67282886) is 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid is COc1ccc(C(C)C)cc1-c1ccc2c(c1)NC(=O)C2=Cc1c(C)c(C(=O)O)c(C)n1C(C(N)=O)N1CCCC1.
What is the InChIKey of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is IOOKAZRIVHBEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-17(2)20-9-11-27(41-5)23(14-20)21-8-10-22-24(30(38)34-25(22)15-21)16-26-18(3)28(32(39)40)19(4)36(26)31(29(33)37)35-12-6-7-13-35/h8-11,14-17,31H,6-7,12-13H2,1-5H3,(H2,33,37)(H,34,38)(H,39,40).
What are the key properties of 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 556.66 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxo-1-pyrrolidin-1-ylethyl)-5-[[6-(2-methoxy-5-propan-2-ylphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 67282886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).