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

C29H26N6 — CID 145252387

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

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 145252387) has the molecular formula C29H26N6 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• PubChem CID: 145252387
• Molecular Formula: C29H26N6
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.22
• IUPAC Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
• SMILES: C1=CC(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)=CC1
• InChI: InChI=1S/C29H26N6/c1-2-6-20(5-1)28-24-15-27(32-25(24)9-10-31-28)29-23-14-21(7-8-26(23)33-34-29)22-13-19(16-30-17-22)18-35-11-3-4-12-35/h1,5-10,13-17,32H,2-4,11-12,18H2,(H,33,34)
• InChIKey: OHAAZFUZDQQVQG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 145252387) is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

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

The canonical SMILES for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is C1=CC(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)=CC1.

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

The InChIKey is OHAAZFUZDQQVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6/c1-2-6-20(5-1)28-24-15-27(32-25(24)9-10-31-28)29-23-14-21(7-8-26(23)33-34-29)22-13-19(16-30-17-22)18-35-11-3-4-12-35/h1,5-10,13-17,32H,2-4,11-12,18H2,(H,33,34).

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

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 458.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 145252387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).