ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate

C38H43N3O6S — CID 66911895

About ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate

ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate (PubChem CID 66911895) has the molecular formula C38H43N3O6S and a molecular weight of 669.84 g/mol. Its IUPAC name is ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
• PubChem CID: 66911895
• Molecular Formula: C38H43N3O6S
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.29
• IUPAC Name: ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
• SMILES: CCOC(=O)c1c(C)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3cccc(N(Cc4ccccc4)S(C)(=O)=O)c3)cc2n1C
• InChI: InChI=1S/C38H43N3O6S/c1-5-46-38(43)37-28(2)34-20-19-33(24-35(34)39(37)3)47-22-21-40(25-29-13-8-6-9-14-29)27-36(42)31-17-12-18-32(23-31)41(48(4,44)45)26-30-15-10-7-11-16-30/h6-20,23-24,36,42H,5,21-22,25-27H2,1-4H3/t36-/m0/s1
• InChIKey: KHRLOEJTCHYYJN-BHVANESWSA-N
• XLogP: 6.24
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.84
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate?

The IUPAC name of ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate (CID 66911895) is ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate.

What is the SMILES notation for ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate?

The canonical SMILES for ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate is CCOC(=O)c1c(C)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3cccc(N(Cc4ccccc4)S(C)(=O)=O)c3)cc2n1C.

What is the InChIKey of ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate?

The InChIKey is KHRLOEJTCHYYJN-BHVANESWSA-N. The full InChI is InChI=1S/C38H43N3O6S/c1-5-46-38(43)37-28(2)34-20-19-33(24-35(34)39(37)3)47-22-21-40(25-29-13-8-6-9-14-29)27-36(42)31-17-12-18-32(23-31)41(48(4,44)45)26-30-15-10-7-11-16-30/h6-20,23-24,36,42H,5,21-22,25-27H2,1-4H3/t36-/m0/s1.

What are the key properties of ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate?

ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate has a molecular weight of 669.84 g/mol, XLogP of 6.24, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate is sourced from PubChem (CID 66911895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).