4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid

C24H26F3N5O3 — CID 171067508

IUPAC4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid
SMILESO=C(O)c1cc(NCCOCCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c2cn[nH]c2c1
InChIInChI=1S/C24H26F3N5O3/c25-24(26,27)17-3-4-20-15(9-17)10-18(31-20)13-28-5-1-2-7-35-8-6-29-21-11-16(23(33)34)12-22-19(21)14-30-32-22/h3-4,9-12,14,28-29,31H,1-2,5-8,13H2,(H,30,32)(H,33,34)
InChIKeyWJGAAPQTXKBAFF-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.76
Rot. Bonds12

About 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid

4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid (PubChem CID 171067508) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid
PubChem CID171067508
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid
SMILESO=C(O)c1cc(NCCOCCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c2cn[nH]c2c1
InChIInChI=1S/C24H26F3N5O3/c25-24(26,27)17-3-4-20-15(9-17)10-18(31-20)13-28-5-1-2-7-35-8-6-29-21-11-16(23(33)34)12-22-19(21)14-30-32-22/h3-4,9-12,14,28-29,31H,1-2,5-8,13H2,(H,30,32)(H,33,34)
InChIKeyWJGAAPQTXKBAFF-UHFFFAOYSA-N
XLogP4.76
TPSA115.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid?
The IUPAC name of 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid (CID 171067508) is 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid?
The canonical SMILES for 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid is O=C(O)c1cc(NCCOCCCCNCc2cc3cc(C(F)(F)F)ccc3[nH]2)c2cn[nH]c2c1.
What is the InChIKey of 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid?
The InChIKey is WJGAAPQTXKBAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c25-24(26,27)17-3-4-20-15(9-17)10-18(31-20)13-28-5-1-2-7-35-8-6-29-21-11-16(23(33)34)12-22-19(21)14-30-32-22/h3-4,9-12,14,28-29,31H,1-2,5-8,13H2,(H,30,32)(H,33,34).
What are the key properties of 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid?
4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid has a molecular weight of 489.50 g/mol, XLogP of 4.76, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethylamino]-1H-indazole-6-carboxylic acid is sourced from PubChem (CID 171067508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).