1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C32H41N3O4 — CID 133071240

About 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 133071240) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• PubChem CID: 133071240
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• SMILES: COCCn1c(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)cc2ccccc21
• InChI: InChI=1S/C32H41N3O4/c1-38-22-20-35-27-12-4-2-11-26(27)23-28(35)31(37)34-18-16-32(17-19-34)15-7-6-10-25-9-3-5-13-29(25)39-21-8-14-30(36)33-24-32/h2-5,9,11-13,23H,6-8,10,14-22,24H2,1H3,(H,33,36)
• InChIKey: AMIYPCZAEDUGHD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The IUPAC name of 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 133071240) is 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The canonical SMILES for 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is COCCn1c(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)cc2ccccc21.

What is the InChIKey of 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The InChIKey is AMIYPCZAEDUGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-38-22-20-35-27-12-4-2-11-26(27)23-28(35)31(37)34-18-16-32(17-19-34)15-7-6-10-25-9-3-5-13-29(25)39-21-8-14-30(36)33-24-32/h2-5,9,11-13,23H,6-8,10,14-22,24H2,1H3,(H,33,36).

What are the key properties of 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 531.70 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 133071240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).