4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

C23H18N2O5 — CID 69054134

IUPAC4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc2c(c1)/C(=C/c1[nH]c(C(=O)O)c(C)c1C(=O)c1ccccc1)C(=O)N2
InChIInChI=1S/C23H18N2O5/c1-12-19(21(26)13-6-4-3-5-7-13)18(24-20(12)23(28)29)11-16-15-10-14(30-2)8-9-17(15)25-22(16)27/h3-11,24H,1-2H3,(H,25,27)(H,28,29)/b16-11-
InChIKeyUYIWFJBUTWLJNW-WJDWOHSUSA-N
MW402.41 g/mol
LogP3.75
Rot. Bonds5

About 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 69054134) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID69054134
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc2c(c1)/C(=C/c1[nH]c(C(=O)O)c(C)c1C(=O)c1ccccc1)C(=O)N2
InChIInChI=1S/C23H18N2O5/c1-12-19(21(26)13-6-4-3-5-7-13)18(24-20(12)23(28)29)11-16-15-10-14(30-2)8-9-17(15)25-22(16)27/h3-11,24H,1-2H3,(H,25,27)(H,28,29)/b16-11-
InChIKeyUYIWFJBUTWLJNW-WJDWOHSUSA-N
XLogP3.75
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid with MolForge

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Related Compounds

(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 68792464
(3E)-3-[(5-fluoro-2-methoxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 112979164
2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 68789954
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-5-methoxy-3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 25218046
N-ethyl-N-[2-[5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3,4-dimethyl-1H-pyrrol-2-yl]ethyl]acetamide
CID 143765912
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl 5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71659993
2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 57073384
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791797
(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 23398037

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 69054134) is 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is COc1ccc2c(c1)/C(=C/c1[nH]c(C(=O)O)c(C)c1C(=O)c1ccccc1)C(=O)N2.
What is the InChIKey of 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is UYIWFJBUTWLJNW-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-12-19(21(26)13-6-4-3-5-7-13)18(24-20(12)23(28)29)11-16-15-10-14(30-2)8-9-17(15)25-22(16)27/h3-11,24H,1-2H3,(H,25,27)(H,28,29)/b16-11-.
What are the key properties of 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 69054134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).