[5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol

C24H26N7O+ — CID 135942114

IUPAC[5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol
SMILESOCc1n[nH]nc1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/p+1
InChIKeyFNWHPLLNMLOZTL-UHFFFAOYSA-O
MW428.52 g/mol
LogP2.56
Rot. Bonds5

About [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol

[5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol (PubChem CID 135942114) has the molecular formula C24H26N7O+ and a molecular weight of 428.52 g/mol. Its IUPAC name is [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol
PubChem CID135942114
Molecular FormulaC24H26N7O+
Molecular Weight428.52 g/mol
Exact Mass428.22
IUPAC Name[5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol
SMILESOCc1n[nH]nc1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/p+1
InChIKeyFNWHPLLNMLOZTL-UHFFFAOYSA-O
XLogP2.56
TPSA110.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol?
The IUPAC name of [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol (CID 135942114) is [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol.
What is the SMILES notation for [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol?
The canonical SMILES for [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol is OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1.
What is the InChIKey of [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol?
The InChIKey is FNWHPLLNMLOZTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/p+1.
What are the key properties of [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol?
[5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol has a molecular weight of 428.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol is sourced from PubChem (CID 135942114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).