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

C23H25BrN6O2 — CID 53268905

IUPACN-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCC)c(OCC)c3)nc21
InChIInChI=1S/C23H25BrN6O2/c1-4-11-30-18-10-8-7-9-16(18)20-22(30)26-23(29-27-20)28-25-14-15-12-17(24)21(32-6-3)19(13-15)31-5-2/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,28,29)/b25-14+
InChIKeyNISIAMGYXOGYFZ-AFUMVMLFSA-N
MW497.40 g/mol
LogP5.40
Rot. Bonds9

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

N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53268905) has the molecular formula C23H25BrN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53268905
Molecular FormulaC23H25BrN6O2
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC NameN-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCC)c(OCC)c3)nc21
InChIInChI=1S/C23H25BrN6O2/c1-4-11-30-18-10-8-7-9-16(18)20-22(30)26-23(29-27-20)28-25-14-15-12-17(24)21(32-6-3)19(13-15)31-5-2/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,28,29)/b25-14+
InChIKeyNISIAMGYXOGYFZ-AFUMVMLFSA-N
XLogP5.40
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.40
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-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265562
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)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
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)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
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
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265254
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265171
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)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53268905) is N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCC)c(OCC)c3)nc21.
What is the InChIKey of N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is NISIAMGYXOGYFZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H25BrN6O2/c1-4-11-30-18-10-8-7-9-16(18)20-22(30)26-23(29-27-20)28-25-14-15-12-17(24)21(32-6-3)19(13-15)31-5-2/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,28,29)/b25-14+.
What are the key properties of N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 497.40 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53268905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).