3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

C28H27N3O6 — CID 123344728

IUPAC3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCOC(=O)C(CCc1ccccc1)NC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(C(=O)O)cc32)c1C
InChIInChI=1S/C28H27N3O6/c1-15-23(14-20-19-13-18(27(34)35)10-12-21(19)30-25(20)32)29-16(2)24(15)26(33)31-22(28(36)37-3)11-9-17-7-5-4-6-8-17/h4-8,10,12-14,22,29H,9,11H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyBFRDEPHMGXJZSX-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.73
Rot. Bonds8

About 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid

3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (PubChem CID 123344728) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
PubChem CID123344728
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
SMILESCOC(=O)C(CCc1ccccc1)NC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(C(=O)O)cc32)c1C
InChIInChI=1S/C28H27N3O6/c1-15-23(14-20-19-13-18(27(34)35)10-12-21(19)30-25(20)32)29-16(2)24(15)26(33)31-22(28(36)37-3)11-9-17-7-5-4-6-8-17/h4-8,10,12-14,22,29H,9,11H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyBFRDEPHMGXJZSX-UHFFFAOYSA-N
XLogP3.73
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid (CID 123344728) is 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is COC(=O)C(CCc1ccccc1)NC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(C(=O)O)cc32)c1C.
What is the InChIKey of 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
The InChIKey is BFRDEPHMGXJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-15-23(14-20-19-13-18(27(34)35)10-12-21(19)30-25(20)32)29-16(2)24(15)26(33)31-22(28(36)37-3)11-9-17-7-5-4-6-8-17/h4-8,10,12-14,22,29H,9,11H2,1-3H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid?
3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid is sourced from PubChem (CID 123344728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).