N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide

C26H20BrN5 — CID 6474451

IUPACN'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide
SMILESN/C(=N/N=C/c1cn(Cc2ccccc2Br)c2ccccc12)c1ccc2ccccc2n1
InChIInChI=1S/C26H20BrN5/c27-22-10-4-1-8-19(22)16-32-17-20(21-9-3-6-12-25(21)32)15-29-31-26(28)24-14-13-18-7-2-5-11-23(18)30-24/h1-15,17H,16H2,(H2,28,31)/b29-15+
InChIKeyGSLJTOPCNSOQAA-WKULSOCRSA-N
MW482.39 g/mol
LogP5.74
Rot. Bonds5

About N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide

N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide (PubChem CID 6474451) has the molecular formula C26H20BrN5 and a molecular weight of 482.39 g/mol. Its IUPAC name is N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide
PubChem CID6474451
Molecular FormulaC26H20BrN5
Molecular Weight482.39 g/mol
Exact Mass481.09
IUPAC NameN'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide
SMILESN/C(=N/N=C/c1cn(Cc2ccccc2Br)c2ccccc12)c1ccc2ccccc2n1
InChIInChI=1S/C26H20BrN5/c27-22-10-4-1-8-19(22)16-32-17-20(21-9-3-6-12-25(21)32)15-29-31-26(28)24-14-13-18-7-2-5-11-23(18)30-24/h1-15,17H,16H2,(H2,28,31)/b29-15+
InChIKeyGSLJTOPCNSOQAA-WKULSOCRSA-N
XLogP5.74
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(1-benzylindol-3-yl)methylideneamino]quinoline-2-carboximidamide
CID 177498963
N'-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]pyridine-2-carboximidamide
CID 6474442
2-[(E)-[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]guanidine
CID 164715497
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
N'-[(E)-[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]ethanimidamide
CID 172962475
2-[(E)-[5-methoxy-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]guanidine
CID 164715495
2-methyl-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 19060960
5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 73212766
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394
1-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylideneamino]methanimine
CID 3938272
N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3389420
5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022240

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide?
The IUPAC name of N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide (CID 6474451) is N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide.
What is the SMILES notation for N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide?
The canonical SMILES for N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide is N/C(=N/N=C/c1cn(Cc2ccccc2Br)c2ccccc12)c1ccc2ccccc2n1.
What is the InChIKey of N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide?
The InChIKey is GSLJTOPCNSOQAA-WKULSOCRSA-N. The full InChI is InChI=1S/C26H20BrN5/c27-22-10-4-1-8-19(22)16-32-17-20(21-9-3-6-12-25(21)32)15-29-31-26(28)24-14-13-18-7-2-5-11-23(18)30-24/h1-15,17H,16H2,(H2,28,31)/b29-15+.
What are the key properties of N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide?
N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide has a molecular weight of 482.39 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-[(2-bromophenyl)methyl]indol-3-yl]methylideneamino]quinoline-2-carboximidamide is sourced from PubChem (CID 6474451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).