2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C59H72F4N6O9 — CID 157396179

About 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 157396179) has the molecular formula C59H72F4N6O9 and a molecular weight of 1085.25 g/mol. Its IUPAC name is 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• PubChem CID: 157396179
• Molecular Formula: C59H72F4N6O9
• Molecular Weight: 1085.25 g/mol
• Exact Mass: 1084.53
• IUPAC Name: 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• SMILES: C.CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(O)ccc21.CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(OCCN(C)C)ccc21.CN(C)CCO
• InChI: InChI=1S/C29H33F2N3O4.C25H24F2N2O4.C4H11NO.CH4/c1-17(2)38-28(36)21-15-34(27(35)18-7-10-22(30)23(31)13-18)16-29(3,4)25-20-9-8-19(37-12-11-33(5)6)14-24(20)32-26(21)25;1-13(2)33-24(32)17-11-29(23(31)14-5-8-18(26)19(27)9-14)12-25(3,4)21-16-7-6-15(30)10-20(16)28-22(17)21;1-5(2)3-4-6;/h7-10,13-15,17,32H,11-12,16H2,1-6H3;5-11,13,28,30H,12H2,1-4H3;6H,3-4H2,1-2H3;1H4
• InChIKey: BMPDJKRYCFJLFS-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 180.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.25
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The IUPAC name of 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 157396179) is 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

What is the SMILES notation for 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The canonical SMILES for 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is C.CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(O)ccc21.CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(OCCN(C)C)ccc21.CN(C)CCO.

What is the InChIKey of 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The InChIKey is BMPDJKRYCFJLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O4.C25H24F2N2O4.C4H11NO.CH4/c1-17(2)38-28(36)21-15-34(27(35)18-7-10-22(30)23(31)13-18)16-29(3,4)25-20-9-8-19(37-12-11-33(5)6)14-24(20)32-26(21)25;1-13(2)33-24(32)17-11-29(23(31)14-5-8-18(26)19(27)9-14)12-25(3,4)21-16-7-6-15(30)10-20(16)28-22(17)21;1-5(2)3-4-6;/h7-10,13-15,17,32H,11-12,16H2,1-6H3;5-11,13,28,30H,12H2,1-4H3;6H,3-4H2,1-2H3;1H4.

What are the key properties of 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 1085.25 g/mol, XLogP of 10.17, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethanol;methane;propan-2-yl 3-(3,4-difluorobenzoyl)-8-[2-(dimethylamino)ethoxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 3-(3,4-difluorobenzoyl)-8-hydroxy-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 157396179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).