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

C21H21N6NaO3 — CID 135908493

IUPACsodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOc1cccc2cc(-c3nc(C4CCC(C(=O)[O-])CC4)n4ncnc(N)c34)[nH]c12.[Na+]
InChIInChI=1S/C21H22N6O3.Na/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29;/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24);/q;+1/p-1
InChIKeyFMBOUXPYONBHBP-UHFFFAOYSA-M
MW428.43 g/mol
LogP-1.11
Rot. Bonds4

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

sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 135908493) has the molecular formula C21H21N6NaO3 and a molecular weight of 428.43 g/mol. Its IUPAC name is sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID135908493
Molecular FormulaC21H21N6NaO3
Molecular Weight428.43 g/mol
Exact Mass428.16
IUPAC Namesodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOc1cccc2cc(-c3nc(C4CCC(C(=O)[O-])CC4)n4ncnc(N)c34)[nH]c12.[Na+]
InChIInChI=1S/C21H22N6O3.Na/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29;/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24);/q;+1/p-1
InChIKeyFMBOUXPYONBHBP-UHFFFAOYSA-M
XLogP-1.11
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 135908493) is sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is COc1cccc2cc(-c3nc(C4CCC(C(=O)[O-])CC4)n4ncnc(N)c34)[nH]c12.[Na+].
What is the InChIKey of sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is FMBOUXPYONBHBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N6O3.Na/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29;/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24);/q;+1/p-1.
What are the key properties of sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 428.43 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135908493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).