N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C31H29F2N3O2 — CID 123827991

About N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 123827991) has the molecular formula C31H29F2N3O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• PubChem CID: 123827991
• Molecular Formula: C31H29F2N3O2
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• SMILES: Cc1ccccc1-c1cccnc1C(CC1=CC(F)C(C)C(F)=C1)NC(=O)Cc1c[nH]c2ccc(O)cc12
• InChI: InChI=1S/C31H29F2N3O2/c1-18-6-3-4-7-23(18)24-8-5-11-34-31(24)29(14-20-12-26(32)19(2)27(33)13-20)36-30(38)15-21-17-35-28-10-9-22(37)16-25(21)28/h3-13,16-17,19,26,29,35,37H,14-15H2,1-2H3,(H,36,38)
• InChIKey: YYWHLTBJJSMQKQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 123827991) is N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is Cc1ccccc1-c1cccnc1C(CC1=CC(F)C(C)C(F)=C1)NC(=O)Cc1c[nH]c2ccc(O)cc12.

What is the InChIKey of N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The InChIKey is YYWHLTBJJSMQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O2/c1-18-6-3-4-7-23(18)24-8-5-11-34-31(24)29(14-20-12-26(32)19(2)27(33)13-20)36-30(38)15-21-17-35-28-10-9-22(37)16-25(21)28/h3-13,16-17,19,26,29,35,37H,14-15H2,1-2H3,(H,36,38).

What are the key properties of N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 513.59 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 123827991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).