1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C31H40N4O3 — CID 110075073

About 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110075073) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

• Compound Name: 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• PubChem CID: 110075073
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• SMILES: CCn1c(C)c(CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)c2ccccc21
• InChI: InChI=1S/C31H40N4O3/c1-3-35-23(2)26(24-10-4-6-12-27(24)35)22-34-19-15-31(16-20-34)14-8-9-17-32-29(36)25-11-5-7-13-28(25)38-21-18-33-30(31)37/h4-7,10-13H,3,8-9,14-22H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: DZOXCNPFXXFAJY-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The IUPAC name of 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110075073) is 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

What is the SMILES notation for 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The canonical SMILES for 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is CCn1c(C)c(CN2CCC3(CCCCNC(=O)c4ccccc4OCCNC3=O)CC2)c2ccccc21.

What is the InChIKey of 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The InChIKey is DZOXCNPFXXFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-3-35-23(2)26(24-10-4-6-12-27(24)35)22-34-19-15-31(16-20-34)14-8-9-17-32-29(36)25-11-5-7-13-28(25)38-21-18-33-30(31)37/h4-7,10-13H,3,8-9,14-22H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 516.69 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(1-ethyl-2-methylindol-3-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110075073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).