methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

C32H38F3N5O6 — CID 67565178

About methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67565178) has the molecular formula C32H38F3N5O6 and a molecular weight of 645.68 g/mol. Its IUPAC name is methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 67565178
• Molecular Formula: C32H38F3N5O6
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.28
• IUPAC Name: methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)C(=O)Cn1cc(-c2nc3ccc(C(=O)OC)cc3n(CC(N)CC(C)C)c2=O)c2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H37N5O4.C2HF3O2/c1-6-33(7-2)27(36)18-34-17-23(22-10-8-9-11-25(22)34)28-29(37)35(16-21(31)14-19(3)4)26-15-20(30(38)39-5)12-13-24(26)32-28;3-2(4,5)1(6)7/h8-13,15,17,19,21H,6-7,14,16,18,31H2,1-5H3;(H,6,7)
• InChIKey: YBTLNXVQBJBIBO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 149.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid (CID 67565178) is methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)Cn1cc(-c2nc3ccc(C(=O)OC)cc3n(CC(N)CC(C)C)c2=O)c2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is YBTLNXVQBJBIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4.C2HF3O2/c1-6-33(7-2)27(36)18-34-17-23(22-10-8-9-11-25(22)34)28-29(37)35(16-21(31)14-19(3)4)26-15-20(30(38)39-5)12-13-24(26)32-28;3-2(4,5)1(6)7/h8-13,15,17,19,21H,6-7,14,16,18,31H2,1-5H3;(H,6,7).

What are the key properties of methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid?

methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 645.68 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-amino-4-methylpentyl)-2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-3-oxoquinoxaline-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67565178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).