2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

C161H171N9O17S — CID 158762439

About 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 158762439) has the molecular formula C161H171N9O17S and a molecular weight of 2536.25 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 158762439
• Molecular Formula: C161H171N9O17S
• Molecular Weight: 2536.25 g/mol
• Exact Mass: 2534.25
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCC2=Nc3ccc(C)cc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3ccccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3n2C)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2c(C)cc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2ccc3ccccc32)=C(C)C1=O
• InChI: InChI=1S/3C21H23NO2.C20H22N2O2.2C20H21NO2.C19H19NO3.C19H19NO2S/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-13-12-17-8-5-6-10-19(17)22(13)11-7-9-18-16(4)20(23)14(2)15(3)21(18)24;1-12-8-9-19-16(10-12)11-17(22-19)6-5-7-18-15(4)20(23)13(2)14(3)21(18)24;1-12-13(2)20(24)15(14(3)19(12)23)8-7-11-18-21-16-9-5-6-10-17(16)22(18)4;1-12-13(2)20(23)17(14(3)19(12)22)9-6-8-16-11-15-7-4-5-10-18(15)21-16;1-13-14(2)20(23)17(15(3)19(13)22)8-6-11-21-12-10-16-7-4-5-9-18(16)21;2*1-11-12(2)19(22)14(13(3)18(11)21)7-6-10-17-20-15-8-4-5-9-16(15)23-17/h5,7,10H,6,8-9,11H2,1-4H3;5-6,8,10,12H,7,9,11H2,1-4H3;8-10H,5-7,11H2,1-4H3;5-6,9-10H,7-8,11H2,1-4H3;4-5,7,10H,6,8-9,11H2,1-3H3;4-5,7,9-10,12H,6,8,11H2,1-3H3;2*4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: IOVOHFSEPKJHNB-UHFFFAOYSA-N
• XLogP: 34.33
• TPSA: 376.80 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2536.25
LogP ≤ 5	34.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (CID 158762439) is 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC2=Nc3ccc(C)cc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3ccccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3n2C)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2c(C)cc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2ccc3ccccc32)=C(C)C1=O.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is IOVOHFSEPKJHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H23NO2.C20H22N2O2.2C20H21NO2.C19H19NO3.C19H19NO2S/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-13-12-17-8-5-6-10-19(17)22(13)11-7-9-18-16(4)20(23)14(2)15(3)21(18)24;1-12-8-9-19-16(10-12)11-17(22-19)6-5-7-18-15(4)20(23)13(2)14(3)21(18)24;1-12-13(2)20(24)15(14(3)19(12)23)8-7-11-18-21-16-9-5-6-10-17(16)22(18)4;1-12-13(2)20(23)17(14(3)19(12)22)9-6-8-16-11-15-7-4-5-10-18(15)21-16;1-13-14(2)20(23)17(15(3)19(13)22)8-6-11-21-12-10-16-7-4-5-9-18(16)21;2*1-11-12(2)19(22)14(13(3)18(11)21)7-6-10-17-20-15-8-4-5-9-16(15)23-17/h5,7,10H,6,8-9,11H2,1-4H3;5-6,8,10,12H,7,9,11H2,1-4H3;8-10H,5-7,11H2,1-4H3;5-6,9-10H,7-8,11H2,1-4H3;4-5,7,10H,6,8-9,11H2,1-3H3;4-5,7,9-10,12H,6,8,11H2,1-3H3;2*4-5,8-9H,6-7,10H2,1-3H3.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 2536.25 g/mol, XLogP of 34.33, 32 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(3H-indol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 158762439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).