4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C23H19ClN4O4S — CID 118340819

About 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118340819) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 118340819
• Molecular Formula: C23H19ClN4O4S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.08
• IUPAC Name: 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(S(=O)(=O)c3cccc(Cl)c3)c12
• InChI: InChI=1S/C23H19ClN4O4S/c1-11-20(12(2)32-28-11)17-9-18-16(10-19(17)31-4)21-22(27-18)25-13(3)26-23(21)33(29,30)15-7-5-6-14(24)8-15/h5-10H,1-4H3,(H,25,26,27)
• InChIKey: HAQKAQWKVDTSDI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 118340819) is 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(S(=O)(=O)c3cccc(Cl)c3)c12.

What is the InChIKey of 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is HAQKAQWKVDTSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c1-11-20(12(2)32-28-11)17-9-18-16(10-19(17)31-4)21-22(27-18)25-13(3)26-23(21)33(29,30)15-7-5-6-14(24)8-15/h5-10H,1-4H3,(H,25,26,27).

What are the key properties of 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 482.95 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118340819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).