3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C31H29N5 — CID 137088894

About 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137088894) has the molecular formula C31H29N5 and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• PubChem CID: 137088894
• Molecular Formula: C31H29N5
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.24
• IUPAC Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• SMILES: C1=CC(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)=CC1
• InChI: InChI=1S/C31H29N5/c1-4-13-36(14-5-1)20-21-15-24(19-32-18-21)23-11-12-29-27(16-23)31(35-34-29)30-17-26-25(22-7-2-3-8-22)9-6-10-28(26)33-30/h2,6-12,15-19,33H,1,3-5,13-14,20H2,(H,34,35)
• InChIKey: HVFLVGURLDGPBC-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137088894) is 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

What is the SMILES notation for 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The canonical SMILES for 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is C1=CC(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)=CC1.

What is the InChIKey of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

The InChIKey is HVFLVGURLDGPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5/c1-4-13-36(14-5-1)20-21-15-24(19-32-18-21)23-11-12-29-27(16-23)31(35-34-29)30-17-26-25(22-7-2-3-8-22)9-6-10-28(26)33-30/h2,6-12,15-19,33H,1,3-5,13-14,20H2,(H,34,35).

What are the key properties of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?

3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 471.61 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137088894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).