N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine

C27H24BrClN6O — CID 53265462

IUPACN-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)ccc3OCc3ccccc3Cl)nc21
InChIInChI=1S/C27H24BrClN6O/c1-2-3-14-35-23-11-7-5-9-21(23)25-26(35)31-27(34-32-25)33-30-16-19-15-20(28)12-13-24(19)36-17-18-8-4-6-10-22(18)29/h4-13,15-16H,2-3,14,17H2,1H3,(H,31,33,34)/b30-16+
InChIKeyQQDGMCVDDOJWRQ-OKCVXOCRSA-N
MW563.89 g/mol
LogP7.22
Rot. Bonds9

About N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265462) has the molecular formula C27H24BrClN6O and a molecular weight of 563.89 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265462
Molecular FormulaC27H24BrClN6O
Molecular Weight563.89 g/mol
Exact Mass562.09
IUPAC NameN-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)ccc3OCc3ccccc3Cl)nc21
InChIInChI=1S/C27H24BrClN6O/c1-2-3-14-35-23-11-7-5-9-21(23)25-26(35)31-27(34-32-25)33-30-16-19-15-20(28)12-13-24(19)36-17-18-8-4-6-10-22(18)29/h4-13,15-16H,2-3,14,17H2,1H3,(H,31,33,34)/b30-16+
InChIKeyQQDGMCVDDOJWRQ-OKCVXOCRSA-N
XLogP7.22
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.89
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265463
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265564
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265510
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265496
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265562
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53268905
2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135494116
5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265462) is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)ccc3OCc3ccccc3Cl)nc21.
What is the InChIKey of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is QQDGMCVDDOJWRQ-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H24BrClN6O/c1-2-3-14-35-23-11-7-5-9-21(23)25-26(35)31-27(34-32-25)33-30-16-19-15-20(28)12-13-24(19)36-17-18-8-4-6-10-22(18)29/h4-13,15-16H,2-3,14,17H2,1H3,(H,31,33,34)/b30-16+.
What are the key properties of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 563.89 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).