3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C29H31N7 — CID 137087962

About 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137087962) has the molecular formula C29H31N7 and a molecular weight of 477.62 g/mol. Its IUPAC name is 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• PubChem CID: 137087962
• Molecular Formula: C29H31N7
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.26
• IUPAC Name: 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• SMILES: c1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cncc5[nH]4)c3c2)cc1CN1CCCC1
• InChI: InChI=1S/C29H31N7/c1-2-10-36(11-3-1)28-18-31-17-27-23(28)14-26(32-27)29-24-13-21(6-7-25(24)33-34-29)22-12-20(15-30-16-22)19-35-8-4-5-9-35/h6-7,12-18,32H,1-5,8-11,19H2,(H,33,34)
• InChIKey: LLXFEEKGZPUHDK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The IUPAC name of 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137087962) is 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

What is the SMILES notation for 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The canonical SMILES for 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is c1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cncc5[nH]4)c3c2)cc1CN1CCCC1.

What is the InChIKey of 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The InChIKey is LLXFEEKGZPUHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7/c1-2-10-36(11-3-1)28-18-31-17-27-23(28)14-26(32-27)29-24-13-21(6-7-25(24)33-34-29)22-12-20(15-30-16-22)19-35-8-4-5-9-35/h6-7,12-18,32H,1-5,8-11,19H2,(H,33,34).

What are the key properties of 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 477.62 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137087962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).