5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C30H36ClN3O4 — CID 133069002

About 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133069002) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133069002
• Molecular Formula: C30H36ClN3O4
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.24
• IUPAC Name: 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CCO2)C1=O
• InChI: InChI=1S/C30H36ClN3O4/c1-2-3-14-33-15-17-37-27-10-5-4-8-22(27)9-6-7-13-30(29(33)36)21-34(16-18-38-30)28(35)26-20-23-19-24(31)11-12-25(23)32-26/h4-5,8,10-12,19-20,32H,2-3,6-7,9,13-18,21H2,1H3
• InChIKey: IJWAAFOARGFYCJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133069002) is 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CCCCN1CCOc2ccccc2CCCCC2(CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CCO2)C1=O.

What is the InChIKey of 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is IJWAAFOARGFYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4/c1-2-3-14-33-15-17-37-27-10-5-4-8-22(27)9-6-7-13-30(29(33)36)21-34(16-18-38-30)28(35)26-20-23-19-24(31)11-12-25(23)32-26/h4-5,8,10-12,19-20,32H,2-3,6-7,9,13-18,21H2,1H3.

What are the key properties of 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 538.09 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-4'-(5-chloro-1H-indole-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133069002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).