3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C31H26F2N4O2 — CID 123747115

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 123747115) has the molecular formula C31H26F2N4O2 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 123747115
• Molecular Formula: C31H26F2N4O2
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.20
• IUPAC Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: Cc1ccc2c(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c[nH]c2c1
• InChI: InChI=1S/C31H26F2N4O2/c1-18-7-8-25-22(17-36-27(25)10-18)15-29(38)37-28(13-19-11-23(32)16-24(33)12-19)30-26(6-3-9-35-30)20-4-2-5-21(14-20)31(34)39/h2-12,14,16-17,28,36H,13,15H2,1H3,(H2,34,39)(H,37,38)
• InChIKey: CEZXMICQJQQQPT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 123747115) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1ccc2c(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c[nH]c2c1.

What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The InChIKey is CEZXMICQJQQQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O2/c1-18-7-8-25-22(17-36-27(25)10-18)15-29(38)37-28(13-19-11-23(32)16-24(33)12-19)30-26(6-3-9-35-30)20-4-2-5-21(14-20)31(34)39/h2-12,14,16-17,28,36H,13,15H2,1H3,(H2,34,39)(H,37,38).

What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 524.57 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 123747115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).