N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide

C38H33F2N3O4 — CID 71187433

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide (PubChem CID 71187433) has the molecular formula C38H33F2N3O4 and a molecular weight of 633.70 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
• PubChem CID: 71187433
• Molecular Formula: C38H33F2N3O4
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.24
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide
• SMILES: COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)cc1
• InChI: InChI=1S/C38H33F2N3O4/c1-45-30-12-10-26(11-13-30)31-9-6-14-41-38(31)34(17-25-15-28(39)19-29(40)16-25)43-37(44)18-27-22-42-33-21-35(46-2)36(20-32(27)33)47-23-24-7-4-3-5-8-24/h3-16,19-22,34,42H,17-18,23H2,1-2H3,(H,43,44)/t34-/m0/s1
• InChIKey: RYEPRZSOOLDVRB-UMSFTDKQSA-N
• XLogP: 7.75
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide (CID 71187433) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide is COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(OC)c(OCc4ccccc4)cc23)cc1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?

The InChIKey is RYEPRZSOOLDVRB-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H33F2N3O4/c1-45-30-12-10-26(11-13-30)31-9-6-14-41-38(31)34(17-25-15-28(39)19-29(40)16-25)43-37(44)18-27-22-42-33-21-35(46-2)36(20-32(27)33)47-23-24-7-4-3-5-8-24/h3-16,19-22,34,42H,17-18,23H2,1-2H3,(H,43,44)/t34-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide has a molecular weight of 633.70 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-(6-methoxy-5-phenylmethoxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 71187433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).