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

C31H26F2N4O3 — CID 71186703

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

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71186703) has the molecular formula C31H26F2N4O3 and a molecular weight of 540.57 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 71186703
• Molecular Formula: C31H26F2N4O3
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: Cc1cc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1O
• InChI: InChI=1S/C31H26F2N4O3/c1-17-8-26-25(15-28(17)38)21(16-36-26)13-29(39)37-27(11-18-9-22(32)14-23(33)10-18)30-24(6-3-7-35-30)19-4-2-5-20(12-19)31(34)40/h2-10,12,14-16,27,36,38H,11,13H2,1H3,(H2,34,40)(H,37,39)
• InChIKey: BXXYRBIBXIWUQZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 121.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71186703) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-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-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1cc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1O.

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

The InChIKey is BXXYRBIBXIWUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O3/c1-17-8-26-25(15-28(17)38)21(16-36-26)13-29(39)37-27(11-18-9-22(32)14-23(33)10-18)30-24(6-3-7-35-30)19-4-2-5-20(12-19)31(34)40/h2-10,12,14-16,27,36,38H,11,13H2,1H3,(H2,34,40)(H,37,39).

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

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 540.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71186703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).