3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one

C19H17N5O4 — CID 135778046

IUPAC3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2nnc3c([nH]c4ccccc43)c2=O)cc(OC)c1OC
InChIInChI=1S/C19H17N5O4/c1-26-14-8-11(9-15(27-2)18(14)28-3)10-20-24-19(25)17-16(22-23-24)12-6-4-5-7-13(12)21-17/h4-10,21H,1-3H3/b20-10+
InChIKeyBDOWSGWEXZDKEB-KEBDBYFISA-N
MW379.38 g/mol
LogP2.18
Rot. Bonds5

About 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one

3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one (PubChem CID 135778046) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one
PubChem CID135778046
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2nnc3c([nH]c4ccccc43)c2=O)cc(OC)c1OC
InChIInChI=1S/C19H17N5O4/c1-26-14-8-11(9-15(27-2)18(14)28-3)10-20-24-19(25)17-16(22-23-24)12-6-4-5-7-13(12)21-17/h4-10,21H,1-3H3/b20-10+
InChIKeyBDOWSGWEXZDKEB-KEBDBYFISA-N
XLogP2.18
TPSA103.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(4-hydroxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one
CID 135764923
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135650350
N-phenyl-1-[(3,4,5-trimethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 1224695
methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 4224449
3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5408888
(E)-N-(3,5-diphenyl-1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 11647302
11-(3,4,5-trimethoxyphenyl)-10H-indolo[3,2-b][1]benzazepin-12-one
CID 146170256
3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136815801
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135625837
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
2-propyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 1387491

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one?
The IUPAC name of 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one (CID 135778046) is 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one?
The canonical SMILES for 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one is COc1cc(/C=N/n2nnc3c([nH]c4ccccc43)c2=O)cc(OC)c1OC.
What is the InChIKey of 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one?
The InChIKey is BDOWSGWEXZDKEB-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N5O4/c1-26-14-8-11(9-15(27-2)18(14)28-3)10-20-24-19(25)17-16(22-23-24)12-6-4-5-7-13(12)21-17/h4-10,21H,1-3H3/b20-10+.
What are the key properties of 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one?
3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one has a molecular weight of 379.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5H-triazino[5,4-b]indol-4-one is sourced from PubChem (CID 135778046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).