methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate

C25H25F3N4O5 — CID 162419602

About methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate

methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate (PubChem CID 162419602) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate
• PubChem CID: 162419602
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@H](Cc1c(N(C)C(=O)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)NC(C)=O
• InChI: InChI=1S/C25H25F3N4O5/c1-14(33)30-20(23(35)29-13-21(34)37-3)12-18-17-6-4-5-7-19(17)31-22(18)32(2)24(36)15-8-10-16(11-9-15)25(26,27)28/h4-11,20,31H,12-13H2,1-3H3,(H,29,35)(H,30,33)/t20-/m0/s1
• InChIKey: RQCFXLVAMMKQRW-FQEVSTJZSA-N
• XLogP: 2.80
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate (CID 162419602) is methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](Cc1c(N(C)C(=O)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)NC(C)=O.

What is the InChIKey of methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate?

The InChIKey is RQCFXLVAMMKQRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-14(33)30-20(23(35)29-13-21(34)37-3)12-18-17-6-4-5-7-19(17)31-22(18)32(2)24(36)15-8-10-16(11-9-15)25(26,27)28/h4-11,20,31H,12-13H2,1-3H3,(H,29,35)(H,30,33)/t20-/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate?

methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate has a molecular weight of 518.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-acetamido-3-[2-[methyl-[4-(trifluoromethyl)benzoyl]amino]-1H-indol-3-yl]propanoyl]amino]acetate is sourced from PubChem (CID 162419602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).