4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C21H22N6O3 — CID 140918395

IUPAC4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(N)c2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncncc34)[nH]c12
InChIInChI=1S/C21H22N6O3/c1-30-17-7-6-14(22)13-8-15(25-18(13)17)19-16-9-23-10-24-27(16)20(26-19)11-2-4-12(5-3-11)21(28)29/h6-12,25H,2-5,22H2,1H3,(H,28,29)
InChIKeyJKEOMTKFZNKWIR-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.22
Rot. Bonds4

About 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 140918395) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID140918395
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(N)c2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncncc34)[nH]c12
InChIInChI=1S/C21H22N6O3/c1-30-17-7-6-14(22)13-8-15(25-18(13)17)19-16-9-23-10-24-27(16)20(26-19)11-2-4-12(5-3-11)21(28)29/h6-12,25H,2-5,22H2,1H3,(H,28,29)
InChIKeyJKEOMTKFZNKWIR-UHFFFAOYSA-N
XLogP3.22
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Cerc 006
CID 135398516
US10172858, Table 2.63
CID 136088593
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2R)-2-amino-4-methylpentanoate
CID 44457199
N-(5-methoxy-2-methyl-1H-indol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056166
N-[7-[4-(1,4-dimethylpyrazol-3-yl)-2-methoxyanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456843
US10544143, Example 117
CID 138686433
US10544143, Example 106
CID 138686492
US10544143, Example 169
CID 138686680
US10544143, Example 548
CID 138686768
{11H-1,2,4-Triazolo[4',3':2,3]pyridazino[4,5-b]indole,} 8-methoxy-
CID 135429957
4-[4-(methylamino)-5-[7-(oxolan-3-yloxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 136253094
US10266548, Example 2-38-1
CID 71553965

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 140918395) is 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is COc1ccc(N)c2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncncc34)[nH]c12.
What is the InChIKey of 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JKEOMTKFZNKWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-30-17-7-6-14(22)13-8-15(25-18(13)17)19-16-9-23-10-24-27(16)20(26-19)11-2-4-12(5-3-11)21(28)29/h6-12,25H,2-5,22H2,1H3,(H,28,29).
What are the key properties of 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 406.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140918395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).