1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)

C94H91Cl3N10O2S2 — CID 158189163

About 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)

1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole) (PubChem CID 158189163) has the molecular formula C94H91Cl3N10O2S2 and a molecular weight of 1563.32 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole).

Molecular Properties

• Compound Name: 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)
• PubChem CID: 158189163
• Molecular Formula: C94H91Cl3N10O2S2
• Molecular Weight: 1563.32 g/mol
• Exact Mass: 1560.58
• IUPAC Name: 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)
• SMILES: CCc1c(-c2ccc(OC)nc2)c2ccc(C)cc2n1Cc1ccccc1.CCc1c(-c2ccc(OC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.CCc1c(-c2cnc(SC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.CCc1c(-c2cnc(SC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O.C24H24N2O.2C23H22ClN3S/c1-4-21-24(17-10-12-23(28-3)26-14-17)19-11-9-16(2)13-22(19)27(21)15-18-7-5-6-8-20(18)25;1-4-21-24(19-11-13-23(27-3)25-15-19)20-12-10-17(2)14-22(20)26(21)16-18-8-6-5-7-9-18;2*1-4-20-22(17-12-25-23(28-3)26-13-17)18-10-9-15(2)11-21(18)27(20)14-16-7-5-6-8-19(16)24/h5-14H,4,15H2,1-3H3;5-15H,4,16H2,1-3H3;2*5-13H,4,14H2,1-3H3
• InChIKey: FZNJDMFHAUSUTB-UHFFFAOYSA-N
• XLogP: 24.70
• TPSA: 115.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.32
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)?

The IUPAC name of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole) (CID 158189163) is 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole).

What is the SMILES notation for 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)?

The canonical SMILES for 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole) is CCc1c(-c2ccc(OC)nc2)c2ccc(C)cc2n1Cc1ccccc1.CCc1c(-c2ccc(OC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.CCc1c(-c2cnc(SC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.CCc1c(-c2cnc(SC)nc2)c2ccc(C)cc2n1Cc1ccccc1Cl.

What is the InChIKey of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)?

The InChIKey is FZNJDMFHAUSUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O.C24H24N2O.2C23H22ClN3S/c1-4-21-24(17-10-12-23(28-3)26-14-17)19-11-9-16(2)13-22(19)27(21)15-18-7-5-6-8-20(18)25;1-4-21-24(19-11-13-23(27-3)25-15-19)20-12-10-17(2)14-22(20)26(21)16-18-8-6-5-7-9-18;2*1-4-20-22(17-12-25-23(28-3)26-13-17)18-10-9-15(2)11-21(18)27(20)14-16-7-5-6-8-19(16)24/h5-14H,4,15H2,1-3H3;5-15H,4,16H2,1-3H3;2*5-13H,4,14H2,1-3H3.

What are the key properties of 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole)?

1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole) has a molecular weight of 1563.32 g/mol, XLogP of 24.70, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;1-[(2-chlorophenyl)methyl]-2-ethyl-3-(6-methoxy-3-pyridinyl)-6-methylindole;bis(1-[(2-chlorophenyl)methyl]-2-ethyl-6-methyl-3-(2-methylsulfanylpyrimidin-5-yl)indole) is sourced from PubChem (CID 158189163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).