5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde

C23H18F2N2O2S — CID 142189808

IUPAC5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4ccc(F)cc4F)cc32)c(C)c1C=O
InChIInChI=1S/C23H18F2N2O2S/c1-12-19(10-28)13(2)26-22(12)9-18-17-8-16(5-6-21(17)27-23(18)29)30-11-14-3-4-15(24)7-20(14)25/h3-10,26H,11H2,1-2H3,(H,27,29)/b18-9-
InChIKeyOEJFXXDBRWIURI-NVMNQCDNSA-N
MW424.47 g/mol
LogP5.51
Rot. Bonds5

About 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde

5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde (PubChem CID 142189808) has the molecular formula C23H18F2N2O2S and a molecular weight of 424.47 g/mol. Its IUPAC name is 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
PubChem CID142189808
Molecular FormulaC23H18F2N2O2S
Molecular Weight424.47 g/mol
Exact Mass424.11
IUPAC Name5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4ccc(F)cc4F)cc32)c(C)c1C=O
InChIInChI=1S/C23H18F2N2O2S/c1-12-19(10-28)13(2)26-22(12)9-18-17-8-16(5-6-21(17)27-23(18)29)30-11-14-3-4-15(24)7-20(14)25/h3-10,26H,11H2,1-2H3,(H,27,29)/b18-9-
InChIKeyOEJFXXDBRWIURI-NVMNQCDNSA-N
XLogP5.51
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde (CID 142189808) is 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4ccc(F)cc4F)cc32)c(C)c1C=O.
What is the InChIKey of 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
The InChIKey is OEJFXXDBRWIURI-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H18F2N2O2S/c1-12-19(10-28)13(2)26-22(12)9-18-17-8-16(5-6-21(17)27-23(18)29)30-11-14-3-4-15(24)7-20(14)25/h3-10,26H,11H2,1-2H3,(H,27,29)/b18-9-.
What are the key properties of 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde?
5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde has a molecular weight of 424.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-[(2,4-difluorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 142189808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).