2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide

C28H22FN3OS — CID 17371669

IUPAC2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C28H22FN3OS/c1-19-8-2-6-12-25(19)31-27(33)23-14-15-34-28(23)30-16-21-18-32(26-13-7-4-10-22(21)26)17-20-9-3-5-11-24(20)29/h2-16,18H,17H2,1H3,(H,31,33)/b30-16+
InChIKeyCLFUFANJUAUJNW-OKCVXOCRSA-N
MW467.57 g/mol
LogP7.20
Rot. Bonds6

About 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide

2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide (PubChem CID 17371669) has the molecular formula C28H22FN3OS and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide
PubChem CID17371669
Molecular FormulaC28H22FN3OS
Molecular Weight467.57 g/mol
Exact Mass467.15
IUPAC Name2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C28H22FN3OS/c1-19-8-2-6-12-25(19)31-27(33)23-14-15-34-28(23)30-16-21-18-32(26-13-7-4-10-22(21)26)17-20-9-3-5-11-24(20)29/h2-16,18H,17H2,1H3,(H,31,33)/b30-16+
InChIKeyCLFUFANJUAUJNW-OKCVXOCRSA-N
XLogP7.20
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide?
The IUPAC name of 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide (CID 17371669) is 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide is Cc1ccccc1NC(=O)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide?
The InChIKey is CLFUFANJUAUJNW-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H22FN3OS/c1-19-8-2-6-12-25(19)31-27(33)23-14-15-34-28(23)30-16-21-18-32(26-13-7-4-10-22(21)26)17-20-9-3-5-11-24(20)29/h2-16,18H,17H2,1H3,(H,31,33)/b30-16+.
What are the key properties of 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide?
2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(2-methylphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 17371669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).