3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole

C23H23N7 — CID 135559067

IUPAC3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole
SMILESc1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIInChI=1S/C23H23N7/c1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30/h4-9,12-14,26H,1-3,10-11,15H2,(H,27,28)
InChIKeyNMDXBIIYGMMZCL-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.28
Rot. Bonds4

About 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole

3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole (PubChem CID 135559067) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole.

Molecular Properties

Compound Name3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole
PubChem CID135559067
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC Name3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole
SMILESc1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1
InChIInChI=1S/C23H23N7/c1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30/h4-9,12-14,26H,1-3,10-11,15H2,(H,27,28)
InChIKeyNMDXBIIYGMMZCL-UHFFFAOYSA-N
XLogP4.28
TPSA78.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole?
The IUPAC name of 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole (CID 135559067) is 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole.
What is the SMILES notation for 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole?
The canonical SMILES for 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole is c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1.
What is the InChIKey of 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole?
The InChIKey is NMDXBIIYGMMZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7/c1-2-10-29(11-3-1)15-16-4-7-20-17(12-16)13-22(26-20)23-19-6-5-18(14-21(19)27-28-23)30-24-8-9-25-30/h4-9,12-14,26H,1-3,10-11,15H2,(H,27,28).
What are the key properties of 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole?
3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole has a molecular weight of 397.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(triazol-2-yl)-1H-indazole is sourced from PubChem (CID 135559067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).