5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide

C25H17BrClFN4O — CID 57398526

IUPAC5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESO=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2cc(F)ccc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H17BrClFN4O/c26-17-3-8-23-21(9-17)22(12-29-23)25(33)31-30-11-16-14-32(13-15-1-4-18(27)5-2-15)24-10-19(28)6-7-20(16)24/h1-12,14,29H,13H2,(H,31,33)/b30-11-
InChIKeyAJPILLZFGAYCLP-OHUIHDMLSA-N
MW523.79 g/mol
LogP6.49
Rot. Bonds5

About 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide

5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide (PubChem CID 57398526) has the molecular formula C25H17BrClFN4O and a molecular weight of 523.79 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide
PubChem CID57398526
Molecular FormulaC25H17BrClFN4O
Molecular Weight523.79 g/mol
Exact Mass522.03
IUPAC Name5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESO=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2cc(F)ccc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H17BrClFN4O/c26-17-3-8-23-21(9-17)22(12-29-23)25(33)31-30-11-16-14-32(13-15-1-4-18(27)5-2-15)24-10-19(28)6-7-20(16)24/h1-12,14,29H,13H2,(H,31,33)/b30-11-
InChIKeyAJPILLZFGAYCLP-OHUIHDMLSA-N
XLogP6.49
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.79
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide (CID 57398526) is 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide is O=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2cc(F)ccc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The InChIKey is AJPILLZFGAYCLP-OHUIHDMLSA-N. The full InChI is InChI=1S/C25H17BrClFN4O/c26-17-3-8-23-21(9-17)22(12-29-23)25(33)31-30-11-16-14-32(13-15-1-4-18(27)5-2-15)24-10-19(28)6-7-20(16)24/h1-12,14,29H,13H2,(H,31,33)/b30-11-.
What are the key properties of 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide has a molecular weight of 523.79 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 57398526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).