ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

C29H28N2O7S — CID 98183256

About ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 98183256) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• PubChem CID: 98183256
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3C(=O)c4ccccc4S3(=O)=O)cc12
• InChI: InChI=1S/C29H28N2O7S/c1-4-37-29(34)27-19(3)31(20-11-9-18(2)10-12-20)25-14-13-22(15-24(25)27)38-17-21(32)16-30-28(33)23-7-5-6-8-26(23)39(30,35)36/h5-15,21,32H,4,16-17H2,1-3H3/t21-/m1/s1
• InChIKey: QVAHBODFFZXUCM-OAQYLSRUSA-N
• XLogP: 4.01
• TPSA: 115.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The IUPAC name of ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 98183256) is ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The canonical SMILES for ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3C(=O)c4ccccc4S3(=O)=O)cc12.

What is the InChIKey of ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The InChIKey is QVAHBODFFZXUCM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-4-37-29(34)27-19(3)31(20-11-9-18(2)10-12-20)25-14-13-22(15-24(25)27)38-17-21(32)16-30-28(33)23-7-5-6-8-26(23)39(30,35)36/h5-15,21,32H,4,16-17H2,1-3H3/t21-/m1/s1.

What are the key properties of ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 98183256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).