4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole

C35H32FN5O2 — CID 137113621

About 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole

4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole (PubChem CID 137113621) has the molecular formula C35H32FN5O2 and a molecular weight of 573.67 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole.

Molecular Properties

• Compound Name: 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
• PubChem CID: 137113621
• Molecular Formula: C35H32FN5O2
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.25
• IUPAC Name: 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(OCc6ccccc6)c5)n[nH]4)cc23)c1
• InChI: InChI=1S/C35H32FN5O2/c36-27-15-25(16-28(18-27)42-14-13-41-11-4-5-12-41)30-9-6-10-32-31(30)19-34(38-32)35-20-33(39-40-35)26-17-29(22-37-21-26)43-23-24-7-2-1-3-8-24/h1-3,6-10,15-22,38H,4-5,11-14,23H2,(H,39,40)
• InChIKey: LVMYNAPHVUMEBX-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?

The IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole (CID 137113621) is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole.

What is the SMILES notation for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?

The canonical SMILES for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(OCc6ccccc6)c5)n[nH]4)cc23)c1.

What is the InChIKey of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?

The InChIKey is LVMYNAPHVUMEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O2/c36-27-15-25(16-28(18-27)42-14-13-41-11-4-5-12-41)30-9-6-10-32-31(30)19-34(38-32)35-20-33(39-40-35)26-17-29(22-37-21-26)43-23-24-7-2-1-3-8-24/h1-3,6-10,15-22,38H,4-5,11-14,23H2,(H,39,40).

What are the key properties of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole?

4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole has a molecular weight of 573.67 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 137113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).