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

C28H27BrN6O2 — CID 53265562

IUPACN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCc4ccccc4)c(OC)c3)nc21
InChIInChI=1S/C28H27BrN6O2/c1-3-4-14-35-23-13-9-8-12-21(23)25-27(35)31-28(34-32-25)33-30-17-20-15-22(29)26(24(16-20)36-2)37-18-19-10-6-5-7-11-19/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,31,33,34)/b30-17+
InChIKeyCJGSXGFQIPOIRB-OCSSWDANSA-N
MW559.47 g/mol
LogP6.58
Rot. Bonds10

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

N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265562) has the molecular formula C28H27BrN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265562
Molecular FormulaC28H27BrN6O2
Molecular Weight559.47 g/mol
Exact Mass558.14
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCc4ccccc4)c(OC)c3)nc21
InChIInChI=1S/C28H27BrN6O2/c1-3-4-14-35-23-13-9-8-12-21(23)25-27(35)31-28(34-32-25)33-30-17-20-15-22(29)26(24(16-20)36-2)37-18-19-10-6-5-7-11-19/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,31,33,34)/b30-17+
InChIKeyCJGSXGFQIPOIRB-OCSSWDANSA-N
XLogP6.58
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-[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)-[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-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53268905
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265763
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265490
8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265785
8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265791
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265243
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265462
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265171
5-ethyl-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265631

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265562) is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCc4ccccc4)c(OC)c3)nc21.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is CJGSXGFQIPOIRB-OCSSWDANSA-N. The full InChI is InChI=1S/C28H27BrN6O2/c1-3-4-14-35-23-13-9-8-12-21(23)25-27(35)31-28(34-32-25)33-30-17-20-15-22(29)26(24(16-20)36-2)37-18-19-10-6-5-7-11-19/h5-13,15-17H,3-4,14,18H2,1-2H3,(H,31,33,34)/b30-17+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 559.47 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).