N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide

C26H23F3N4O — CID 135547640

IUPACN-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide
SMILESCCCCc1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(/C=N/NC(=O)c3cccnc3)c2c1
InChIInChI=1S/C26H23F3N4O/c1-2-3-5-17-7-12-23-21(14-17)22(16-31-33-25(34)19-6-4-13-30-15-19)24(32-23)18-8-10-20(11-9-18)26(27,28)29/h4,6-16,32H,2-3,5H2,1H3,(H,33,34)/b31-16+
InChIKeyHHSMJHNHTWUIKF-WCMJOSRZSA-N
MW464.49 g/mol
LogP6.36
Rot. Bonds7

About N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 135547640) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID135547640
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC NameN-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide
SMILESCCCCc1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(/C=N/NC(=O)c3cccnc3)c2c1
InChIInChI=1S/C26H23F3N4O/c1-2-3-5-17-7-12-23-21(14-17)22(16-31-33-25(34)19-6-4-13-30-15-19)24(32-23)18-8-10-20(11-9-18)26(27,28)29/h4,6-16,32H,2-3,5H2,1H3,(H,33,34)/b31-16+
InChIKeyHHSMJHNHTWUIKF-WCMJOSRZSA-N
XLogP6.36
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[2-(3-acetamidophenyl)-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 155807222
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135421558
[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233953
N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
CID 2313933
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111295755
[1-[(pyridine-3-carbonylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4071178
[1-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 6002854
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135755129
3,5-dimethoxy-N-[(Z)-(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
CID 137166777
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
CID 136728466
N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide (CID 135547640) is N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide is CCCCc1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(/C=N/NC(=O)c3cccnc3)c2c1.
What is the InChIKey of N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is HHSMJHNHTWUIKF-WCMJOSRZSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-2-3-5-17-7-12-23-21(14-17)22(16-31-33-25(34)19-6-4-13-30-15-19)24(32-23)18-8-10-20(11-9-18)26(27,28)29/h4,6-16,32H,2-3,5H2,1H3,(H,33,34)/b31-16+.
What are the key properties of N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-butyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 135547640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).