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

C38H43N3O6S — CID 66911895

IUPACethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3cccc(N(Cc4ccccc4)S(C)(=O)=O)c3)cc2n1C
InChIInChI=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
InChIKeyKHRLOEJTCHYYJN-BHVANESWSA-N
MW669.84 g/mol
LogP6.24
Rot. Bonds15

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 Nameethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
PubChem CID66911895
Molecular FormulaC38H43N3O6S
Molecular Weight669.84 g/mol
Exact Mass669.29
IUPAC Nameethyl 6-[2-[benzyl-[(2R)-2-[3-[benzyl(methylsulfonyl)amino]phenyl]-2-hydroxyethyl]amino]ethoxy]-1,3-dimethylindole-2-carboxylate
SMILESCCOC(=O)c1c(C)c2ccc(OCCN(Cc3ccccc3)C[C@H](O)c3cccc(N(Cc4ccccc4)S(C)(=O)=O)c3)cc2n1C
InChIInChI=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
InChIKeyKHRLOEJTCHYYJN-BHVANESWSA-N
XLogP6.24
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.84
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).