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

C22H23N5O3 — CID 177381310

IUPAC4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc2cc(-c3cc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIInChI=1S/C22H23N5O3/c1-30-18-4-2-3-14-9-16(26-19(14)18)15-10-17(27-20(15)21(23)24-11-25-27)12-5-7-13(8-6-12)22(28)29/h2-4,9-13,26H,5-8H2,1H3,(H,28,29)(H2,23,24,25)
InChIKeyLFGXKIVXIWOATF-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.83
Rot. Bonds4

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

4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 177381310) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID177381310
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc2cc(-c3cc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIInChI=1S/C22H23N5O3/c1-30-18-4-2-3-14-9-16(26-19(14)18)15-10-17(27-20(15)21(23)24-11-25-27)12-5-7-13(8-6-12)22(28)29/h2-4,9-13,26H,5-8H2,1H3,(H,28,29)(H2,23,24,25)
InChIKeyLFGXKIVXIWOATF-UHFFFAOYSA-N
XLogP3.83
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 177381310) is 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is COc1cccc2cc(-c3cc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12.
What is the InChIKey of 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LFGXKIVXIWOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-18-4-2-3-14-9-16(26-19(14)18)15-10-17(27-20(15)21(23)24-11-25-27)12-5-7-13(8-6-12)22(28)29/h2-4,9-13,26H,5-8H2,1H3,(H,28,29)(H2,23,24,25).
What are the key properties of 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 405.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(7-methoxy-1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177381310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).