N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C21H19N7 — CID 6412919

IUPACN-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC(C)n1cc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2ccccc21
InChIInChI=1S/C21H19N7/c1-13(2)28-12-14(15-7-4-6-10-18(15)28)11-22-26-21-24-20-19(25-27-21)16-8-3-5-9-17(16)23-20/h3-13H,1-2H3,(H2,23,24,26,27)/b22-11-
InChIKeyFPBHRCRNSXKAPB-JJFYIABZSA-N
MW369.43 g/mol
LogP4.49
Rot. Bonds4

About N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6412919) has the molecular formula C21H19N7 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6412919
Molecular FormulaC21H19N7
Molecular Weight369.43 g/mol
Exact Mass369.17
IUPAC NameN-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC(C)n1cc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2ccccc21
InChIInChI=1S/C21H19N7/c1-13(2)28-12-14(15-7-4-6-10-18(15)28)11-22-26-21-24-20-19(25-27-21)16-8-3-5-9-17(16)23-20/h3-13H,1-2H3,(H2,23,24,26,27)/b22-11-
InChIKeyFPBHRCRNSXKAPB-JJFYIABZSA-N
XLogP4.49
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6802187
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409997
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 146109586
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)hexane-2,3,4,5-tetrol
CID 6800682
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one
CID 135998652
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6804497

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6412919) is N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is CC(C)n1cc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2ccccc21.
What is the InChIKey of N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is FPBHRCRNSXKAPB-JJFYIABZSA-N. The full InChI is InChI=1S/C21H19N7/c1-13(2)28-12-14(15-7-4-6-10-18(15)28)11-22-26-21-24-20-19(25-27-21)16-8-3-5-9-17(16)23-20/h3-13H,1-2H3,(H2,23,24,26,27)/b22-11-.
What are the key properties of N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 369.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6412919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).