3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole

C31H23N5OS — CID 137116411

About 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (PubChem CID 137116411) has the molecular formula C31H23N5OS and a molecular weight of 513.63 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
• PubChem CID: 137116411
• Molecular Formula: C31H23N5OS
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
• SMILES: Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H23N5OS/c1-19-7-10-30(38-19)26-16-33-17-29-24(26)13-28(34-29)31-25-12-21(8-9-27(25)35-36-31)22-11-23(15-32-14-22)37-18-20-5-3-2-4-6-20/h2-17,34H,18H2,1H3,(H,35,36)
• InChIKey: CWVVLVIJBZFAJB-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole (CID 137116411) is 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole.

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

The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)s1.

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

The InChIKey is CWVVLVIJBZFAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5OS/c1-19-7-10-30(38-19)26-16-33-17-29-24(26)13-28(34-29)31-25-12-21(8-9-27(25)35-36-31)22-11-23(15-32-14-22)37-18-20-5-3-2-4-6-20/h2-17,34H,18H2,1H3,(H,35,36).

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

3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole has a molecular weight of 513.63 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137116411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).