3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid

C23H25N5O2 — CID 141148176

IUPAC3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3cc4c(CNCC5CCNCC5)cccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C23H25N5O2/c29-23(30)15-4-5-17-20(10-15)27-28-22(17)21-11-18-16(2-1-3-19(18)26-21)13-25-12-14-6-8-24-9-7-14/h1-5,10-11,14,24-26H,6-9,12-13H2,(H,27,28)(H,29,30)
InChIKeyLKSAHZLJLPABMB-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.50
Rot. Bonds6

About 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid

3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid (PubChem CID 141148176) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
PubChem CID141148176
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3cc4c(CNCC5CCNCC5)cccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C23H25N5O2/c29-23(30)15-4-5-17-20(10-15)27-28-22(17)21-11-18-16(2-1-3-19(18)26-21)13-25-12-14-6-8-24-9-7-14/h1-5,10-11,14,24-26H,6-9,12-13H2,(H,27,28)(H,29,30)
InChIKeyLKSAHZLJLPABMB-UHFFFAOYSA-N
XLogP3.50
TPSA105.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
The IUPAC name of 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid (CID 141148176) is 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid.
What is the SMILES notation for 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
The canonical SMILES for 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid is O=C(O)c1ccc2c(-c3cc4c(CNCC5CCNCC5)cccc4[nH]3)n[nH]c2c1.
What is the InChIKey of 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
The InChIKey is LKSAHZLJLPABMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-23(30)15-4-5-17-20(10-15)27-28-22(17)21-11-18-16(2-1-3-19(18)26-21)13-25-12-14-6-8-24-9-7-14/h1-5,10-11,14,24-26H,6-9,12-13H2,(H,27,28)(H,29,30).
What are the key properties of 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid?
3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid has a molecular weight of 403.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(piperidin-4-ylmethylamino)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid is sourced from PubChem (CID 141148176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).