ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate

C40H43N3O5 — CID 123842179

About ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate

ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate (PubChem CID 123842179) has the molecular formula C40H43N3O5 and a molecular weight of 645.80 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate
• PubChem CID: 123842179
• Molecular Formula: C40H43N3O5
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.32
• IUPAC Name: ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate
• SMILES: CCOC(=O)c1ccc(C2=CN=C(C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cc(OC)ccc3-5)C2)cc1
• InChI: InChI=1S/C40H43N3O5/c1-5-47-39(45)27-13-11-25(12-14-27)29-22-35(41-24-29)40(2,3)42-38(44)28-15-17-31-33(21-28)43-19-20-48-34-23-30(46-4)16-18-32(34)37(43)36(31)26-9-7-6-8-10-26/h11-18,21,23-24,26H,5-10,19-20,22H2,1-4H3,(H,42,44)
• InChIKey: GVOMKFFZWNDWRT-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate?

The IUPAC name of ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate (CID 123842179) is ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate.

What is the SMILES notation for ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate?

The canonical SMILES for ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate is CCOC(=O)c1ccc(C2=CN=C(C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cc(OC)ccc3-5)C2)cc1.

What is the InChIKey of ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate?

The InChIKey is GVOMKFFZWNDWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O5/c1-5-47-39(45)27-13-11-25(12-14-27)29-22-35(41-24-29)40(2,3)42-38(44)28-15-17-31-33(21-28)43-19-20-48-34-23-30(46-4)16-18-32(34)37(43)36(31)26-9-7-6-8-10-26/h11-18,21,23-24,26H,5-10,19-20,22H2,1-4H3,(H,42,44).

What are the key properties of ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate?

ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate has a molecular weight of 645.80 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate is sourced from PubChem (CID 123842179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).