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

C29H28N8 — CID 137312980

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

3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137312980) has the molecular formula C29H28N8 and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• PubChem CID: 137312980
• Molecular Formula: C29H28N8
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.24
• IUPAC Name: 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• SMILES: Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)cn1
• InChI: InChI=1S/C29H28N8/c1-19-16-37(18-32-19)29-24-13-27(33-25(24)7-8-31-29)28-23-12-21(5-6-26(23)34-35-28)22-11-20(14-30-15-22)17-36-9-3-2-4-10-36/h5-8,11-16,18,33H,2-4,9-10,17H2,1H3,(H,34,35)
• InChIKey: FFWPYSMANJRCRW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137312980) is 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

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

The canonical SMILES for 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)cn1.

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

The InChIKey is FFWPYSMANJRCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8/c1-19-16-37(18-32-19)29-24-13-27(33-25(24)7-8-31-29)28-23-12-21(5-6-26(23)34-35-28)22-11-20(14-30-15-22)17-36-9-3-2-4-10-36/h5-8,11-16,18,33H,2-4,9-10,17H2,1H3,(H,34,35).

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

3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 488.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137312980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).