propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C32H39N3O4 — CID 67229989

About propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 67229989) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• PubChem CID: 67229989
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• SMILES: CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CC(C)OC(C)C3)c2)CC(C)(C)c2c1[nH]c1ccccc21
• InChI: InChI=1S/C32H39N3O4/c1-20(2)38-31(37)26-18-35(19-32(5,6)28-25-12-7-8-13-27(25)33-29(26)28)30(36)24-11-9-10-23(14-24)17-34-15-21(3)39-22(4)16-34/h7-14,18,20-22,33H,15-17,19H2,1-6H3
• InChIKey: FXBZVMJVVRLYLQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 67229989) is propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CC(C)OC(C)C3)c2)CC(C)(C)c2c1[nH]c1ccccc21.

What is the InChIKey of propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

The InChIKey is FXBZVMJVVRLYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-20(2)38-31(37)26-18-35(19-32(5,6)28-25-12-7-8-13-27(25)33-29(26)28)30(36)24-11-9-10-23(14-24)17-34-15-21(3)39-22(4)16-34/h7-14,18,20-22,33H,15-17,19H2,1-6H3.

What are the key properties of propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?

propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 67229989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).