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

C30H35N3O4 — CID 45104534

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

propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45104534) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• PubChem CID: 45104534
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
• SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
• InChI: InChI=1S/C30H35N3O4/c1-20(2)37-29(35)24-18-33(19-30(3,4)26-23-7-5-6-8-25(23)31-27(24)26)28(34)22-11-9-21(10-12-22)17-32-13-15-36-16-14-32/h5-12,18,20,31H,13-17,19H2,1-4H3
• InChIKey: WIKGRFQKYWBNIL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45104534) is propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

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

The canonical SMILES for propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21.

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

The InChIKey is WIKGRFQKYWBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-20(2)37-29(35)24-18-33(19-30(3,4)26-23-7-5-6-8-25(23)31-27(24)26)28(34)22-11-9-21(10-12-22)17-32-13-15-36-16-14-32/h5-12,18,20,31H,13-17,19H2,1-4H3.

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

propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45104534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).