2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

C97H104ClN5O11S — CID 158484647

About 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 158484647) has the molecular formula C97H104ClN5O11S and a molecular weight of 1583.44 g/mol. Its IUPAC name is 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 158484647
• Molecular Formula: C97H104ClN5O11S
• Molecular Weight: 1583.44 g/mol
• Exact Mass: 1581.71
• IUPAC Name: 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(Cl)c(C)cc3o2)=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/C21H23NO2.C20H20ClNO3.C20H21NO2S.C20H21NO2.C16H19NO2/c1-13-12-17-8-5-6-10-19(17)22(13)11-7-9-18-16(4)20(23)14(2)15(3)21(18)24;1-10-8-17-16(9-15(10)21)22-18(25-17)7-5-6-14-13(4)19(23)11(2)12(3)20(14)24;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;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;1-10-11(2)16(19)14(12(3)15(10)18)8-4-6-13-7-5-9-17-13/h5-6,8,10,12H,7,9,11H2,1-4H3;8-9H,5-7H2,1-4H3;8-10H,5-7H2,1-4H3;4-5,7,9-10,12H,6,8,11H2,1-3H3;5,9H,4,6-8H2,1-3H3
• InChIKey: HHYFJCVLTXYBLM-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 231.84 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.44
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (CID 158484647) is 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(Cl)c(C)cc3o2)=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-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is HHYFJCVLTXYBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2.C20H20ClNO3.C20H21NO2S.C20H21NO2.C16H19NO2/c1-13-12-17-8-5-6-10-19(17)22(13)11-7-9-18-16(4)20(23)14(2)15(3)21(18)24;1-10-8-17-16(9-15(10)21)22-18(25-17)7-5-6-14-13(4)19(23)11(2)12(3)20(14)24;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;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;1-10-11(2)16(19)14(12(3)15(10)18)8-4-6-13-7-5-9-17-13/h5-6,8,10,12H,7,9,11H2,1-4H3;8-9H,5-7H2,1-4H3;8-10H,5-7H2,1-4H3;4-5,7,9-10,12H,6,8,11H2,1-3H3;5,9H,4,6-8H2,1-3H3.

What are the key properties of 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 1583.44 g/mol, XLogP of 21.73, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-6-methyl-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;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-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-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 158484647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).