4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine

C31H32N6O4S — CID 58382296

About 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine

4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine (PubChem CID 58382296) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine
• PubChem CID: 58382296
• Molecular Formula: C31H32N6O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.22
• IUPAC Name: 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(OCCN5CCOCC5)cc34)cc3c4c(cnc32)cnn4C)cc1
• InChI: InChI=1S/C31H32N6O4S/c1-21-4-7-24(8-5-21)42(38,39)37-29(17-26-30-22(18-32-31(26)37)19-33-35(30)3)27-20-34(2)28-9-6-23(16-25(27)28)41-15-12-36-10-13-40-14-11-36/h4-9,16-20H,10-15H2,1-3H3
• InChIKey: VWKLUMXXLTWVRO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 96.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine?

The IUPAC name of 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine (CID 58382296) is 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine.

What is the SMILES notation for 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine?

The canonical SMILES for 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(OCCN5CCOCC5)cc34)cc3c4c(cnc32)cnn4C)cc1.

What is the InChIKey of 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine?

The InChIKey is VWKLUMXXLTWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-21-4-7-24(8-5-21)42(38,39)37-29(17-26-30-22(18-32-31(26)37)19-33-35(30)3)27-20-34(2)28-9-6-23(16-25(27)28)41-15-12-36-10-13-40-14-11-36/h4-9,16-20H,10-15H2,1-3H3.

What are the key properties of 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine?

4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine has a molecular weight of 584.70 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine is sourced from PubChem (CID 58382296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).