4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate

C127H176N12O8 — CID 159520425

About 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate

4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate (PubChem CID 159520425) has the molecular formula C127H176N12O8 and a molecular weight of 1998.88 g/mol. Its IUPAC name is 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate.

Molecular Properties

• Compound Name: 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
• PubChem CID: 159520425
• Molecular Formula: C127H176N12O8
• Molecular Weight: 1998.88 g/mol
• Exact Mass: 1997.37
• IUPAC Name: 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
• SMILES: CCC1CC2CC(C1)c1[nH]c3ccc(CO)cc3c1CCN(C)C2.CCC1CC2CC(C1)c1[nH]c3ccc(O)cc3c1CCN(C)C2.CCC1CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(C)=O)(C2)C13.CCC1CCCC2(C(=O)OC)c3[nH]c4ccc(CO)cc4c3CCN(CC)C12.CCC1CCCC2c3[nH]c4ccc(CO)cc4c3CCN(CC)C12.CCC1CCCC2c3[nH]c4ccc(O)cc4c3CCN(CC)C12
• InChI: InChI=1S/C23H32N2O3.C22H28N2O.2C21H30N2O.2C20H28N2O/c1-4-16-7-6-11-23(22(27)28-3)20-17(10-12-25(5-2)21(16)23)18-13-15(14-26)8-9-19(18)24-20;1-4-16-10-15-11-22(14(3)25)20-17(7-8-24(12-15)21(16)22)18-9-13(2)5-6-19(18)23-20;1-3-14-8-16-10-17(9-14)21-18(6-7-23(2)12-16)19-11-15(13-24)4-5-20(19)22-21;1-3-15-6-5-7-17-20-16(10-11-23(4-2)21(15)17)18-12-14(13-24)8-9-19(18)22-20;1-3-13-8-14-10-15(9-13)20-17(6-7-22(2)12-14)18-11-16(23)4-5-19(18)21-20;1-3-13-6-5-7-16-19-15(10-11-22(4-2)20(13)16)17-12-14(23)8-9-18(17)21-19/h8-9,13,16,21,24,26H,4-7,10-12,14H2,1-3H3;5-6,9,15-16,21,23H,4,7-8,10-12H2,1-3H3;4-5,11,14,16-17,22,24H,3,6-10,12-13H2,1-2H3;8-9,12,15,17,21-22,24H,3-7,10-11,13H2,1-2H3;4-5,11,13-15,21,23H,3,6-10,12H2,1-2H3;8-9,12-13,16,20-21,23H,3-7,10-11H2,1-2H3
• InChIKey: MBSPKQMXMICTAU-UHFFFAOYSA-N
• XLogP: 24.45
• TPSA: 258.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.88
LogP ≤ 5	24.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate?

The IUPAC name of 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate (CID 159520425) is 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate.

What is the SMILES notation for 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate?

The canonical SMILES for 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate is CCC1CC2CC(C1)c1[nH]c3ccc(CO)cc3c1CCN(C)C2.CCC1CC2CC(C1)c1[nH]c3ccc(O)cc3c1CCN(C)C2.CCC1CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(C)=O)(C2)C13.CCC1CCCC2(C(=O)OC)c3[nH]c4ccc(CO)cc4c3CCN(CC)C12.CCC1CCCC2c3[nH]c4ccc(CO)cc4c3CCN(CC)C12.CCC1CCCC2c3[nH]c4ccc(O)cc4c3CCN(CC)C12.

What is the InChIKey of 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate?

The InChIKey is MBSPKQMXMICTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.C22H28N2O.2C21H30N2O.2C20H28N2O/c1-4-16-7-6-11-23(22(27)28-3)20-17(10-12-25(5-2)21(16)23)18-13-15(14-26)8-9-19(18)24-20;1-4-16-10-15-11-22(14(3)25)20-17(7-8-24(12-15)21(16)22)18-9-13(2)5-6-19(18)23-20;1-3-14-8-16-10-17(9-14)21-18(6-7-23(2)12-16)19-11-15(13-24)4-5-20(19)22-21;1-3-15-6-5-7-17-20-16(10-11-23(4-2)21(15)17)18-12-14(13-24)8-9-19(18)22-20;1-3-13-8-14-10-15(9-13)20-17(6-7-22(2)12-14)18-11-16(23)4-5-19(18)21-20;1-3-13-6-5-7-16-19-15(10-11-22(4-2)20(13)16)17-12-14(23)8-9-18(17)21-19/h8-9,13,16,21,24,26H,4-7,10-12,14H2,1-3H3;5-6,9,15-16,21,23H,4,7-8,10-12H2,1-3H3;4-5,11,14,16-17,22,24H,3,6-10,12-13H2,1-2H3;8-9,12,15,17,21-22,24H,3-7,10-11,13H2,1-2H3;4-5,11,13-15,21,23H,3,6-10,12H2,1-2H3;8-9,12-13,16,20-21,23H,3-7,10-11H2,1-2H3.

What are the key properties of 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate?

4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate has a molecular weight of 1998.88 g/mol, XLogP of 24.45, 14 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-ol;(4,5-diethyl-2,3,4,4a,6,7,12,12b-octahydro-1H-indolo[3,2-d][1]benzazepin-9-yl)methanol;1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(17-ethyl-13-methyl-3,13-diazatetracyclo[13.3.1.02,10.04,9]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol;methyl 4,5-diethyl-9-(hydroxymethyl)-1,2,3,4,4a,6,7,12-octahydroindolo[3,2-d][1]benzazepine-12b-carboxylate is sourced from PubChem (CID 159520425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).