1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

C31H27N5O2S — CID 137116547

About 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137116547) has the molecular formula C31H27N5O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137116547
• Molecular Formula: C31H27N5O2S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.19
• IUPAC Name: 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H27N5O2S/c1-18(37)29-9-10-30(39-29)25-16-33-17-28-23(25)13-27(34-28)31-24-12-19(7-8-26(24)35-36-31)20-11-22(15-32-14-20)38-21-5-3-2-4-6-21/h7-17,21,34H,2-6H2,1H3,(H,35,36)
• InChIKey: YEZIETRLPGTAMI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137116547) is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is YEZIETRLPGTAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S/c1-18(37)29-9-10-30(39-29)25-16-33-17-28-23(25)13-27(34-28)31-24-12-19(7-8-26(24)35-36-31)20-11-22(15-32-14-20)38-21-5-3-2-4-6-21/h7-17,21,34H,2-6H2,1H3,(H,35,36).

What are the key properties of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 533.66 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137116547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).