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

C22H15FN2O4 — CID 68791416

IUPAC4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C(=O)c1ccccc1
InChIInChI=1S/C22H15FN2O4/c1-11-18(20(26)12-5-3-2-4-6-12)17(24-19(11)22(28)29)10-15-14-9-13(23)7-8-16(14)25-21(15)27/h2-10,24H,1H3,(H,25,27)(H,28,29)/b15-10-
InChIKeyOCPZHZIVYUFESH-GDNBJRDFSA-N
MW390.37 g/mol
LogP3.88
Rot. Bonds4

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

4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 68791416) has the molecular formula C22H15FN2O4 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID68791416
Molecular FormulaC22H15FN2O4
Molecular Weight390.37 g/mol
Exact Mass390.10
IUPAC Name4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C(=O)c1ccccc1
InChIInChI=1S/C22H15FN2O4/c1-11-18(20(26)12-5-3-2-4-6-12)17(24-19(11)22(28)29)10-15-14-9-13(23)7-8-16(14)25-21(15)27/h2-10,24H,1H3,(H,25,27)(H,28,29)/b15-10-
InChIKeyOCPZHZIVYUFESH-GDNBJRDFSA-N
XLogP3.88
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 68791416) is 4-benzoyl-5-[(Z)-(5-fluoro-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-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OCPZHZIVYUFESH-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H15FN2O4/c1-11-18(20(26)12-5-3-2-4-6-12)17(24-19(11)22(28)29)10-15-14-9-13(23)7-8-16(14)25-21(15)27/h2-10,24H,1H3,(H,25,27)(H,28,29)/b15-10-.
What are the key properties of 4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 390.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 68791416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).