2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide

C23H17BrFN3O — CID 126237991

IUPAC2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1)c1ccccc1Br
InChIInChI=1S/C23H17BrFN3O/c24-21-7-2-1-6-20(21)23(29)27-26-14-16-8-9-22-18(12-16)10-11-28(22)15-17-4-3-5-19(25)13-17/h1-14H,15H2,(H,27,29)/b26-14+
InChIKeyMGIFWSCYAOZSKC-VULFUBBASA-N
MW450.31 g/mol
LogP5.36
Rot. Bonds5

About 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide

2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide (PubChem CID 126237991) has the molecular formula C23H17BrFN3O and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide
PubChem CID126237991
Molecular FormulaC23H17BrFN3O
Molecular Weight450.31 g/mol
Exact Mass449.05
IUPAC Name2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1)c1ccccc1Br
InChIInChI=1S/C23H17BrFN3O/c24-21-7-2-1-6-20(21)23(29)27-26-14-16-8-9-22-18(12-16)10-11-28(22)15-17-4-3-5-19(25)13-17/h1-14H,15H2,(H,27,29)/b26-14+
InChIKeyMGIFWSCYAOZSKC-VULFUBBASA-N
XLogP5.36
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 55.36
H-Bond Donors ≤ 51
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-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-hydroxybenzamide
CID 4273821
[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]urea
CID 126247362
N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-3-hydroxybenzamide
CID 126253017
N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126241100
N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126251507
N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 126234003
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide
CID 126239890
N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126254481
2-bromo-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 7832175
1-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-naphthalen-2-ylmethanimine
CID 126245022
N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline
CID 126232582
5-bromo-1-[(3-fluorophenyl)methyl]indole
CID 4284704

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide (CID 126237991) is 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide?
The InChIKey is MGIFWSCYAOZSKC-VULFUBBASA-N. The full InChI is InChI=1S/C23H17BrFN3O/c24-21-7-2-1-6-20(21)23(29)27-26-14-16-8-9-22-18(12-16)10-11-28(22)15-17-4-3-5-19(25)13-17/h1-14H,15H2,(H,27,29)/b26-14+.
What are the key properties of 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide?
2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide has a molecular weight of 450.31 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 126237991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).