ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate

C37H44ClN3O4S — CID 68954954

IUPACethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC(C(=O)c3ccncc3)C3CCCN3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C37H44ClN3O4S/c1-7-44-35(43)37(5,6)22-31-34(46-36(2,3)4)28-21-27(14-15-30(28)41(31)23-24-10-12-26(38)13-11-24)45-33(29-9-8-18-40-29)32(42)25-16-19-39-20-17-25/h10-17,19-21,29,33,40H,7-9,18,22-23H2,1-6H3
InChIKeyMNICKKXMYQQUCO-UHFFFAOYSA-N
MW662.30 g/mol
LogP8.14
Rot. Bonds12

About ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate

ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 68954954) has the molecular formula C37H44ClN3O4S and a molecular weight of 662.30 g/mol. Its IUPAC name is ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate
PubChem CID68954954
Molecular FormulaC37H44ClN3O4S
Molecular Weight662.30 g/mol
Exact Mass661.27
IUPAC Nameethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC(C(=O)c3ccncc3)C3CCCN3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C37H44ClN3O4S/c1-7-44-35(43)37(5,6)22-31-34(46-36(2,3)4)28-21-27(14-15-30(28)41(31)23-24-10-12-26(38)13-11-24)45-33(29-9-8-18-40-29)32(42)25-16-19-39-20-17-25/h10-17,19-21,29,33,40H,7-9,18,22-23H2,1-6H3
InChIKeyMNICKKXMYQQUCO-UHFFFAOYSA-N
XLogP8.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.30
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

CID 23672584
CID 23672584
CID 9828630
CID 9828630
CID 46227669
CID 46227669
CID 56849974
CID 56849974
CID 9873179
CID 9873179
CID 9873906
CID 9873906
CID 9916464
CID 9916464
CID 14980544
CID 14980544
CID 14980579
CID 14980579
CID 15229452
CID 15229452
CID 19010876
CID 19010876
CID 19098329
CID 19098329

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 68954954) is ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC(C(=O)c3ccncc3)C3CCCN3)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is MNICKKXMYQQUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN3O4S/c1-7-44-35(43)37(5,6)22-31-34(46-36(2,3)4)28-21-27(14-15-30(28)41(31)23-24-10-12-26(38)13-11-24)45-33(29-9-8-18-40-29)32(42)25-16-19-39-20-17-25/h10-17,19-21,29,33,40H,7-9,18,22-23H2,1-6H3.
What are the key properties of ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 662.30 g/mol, XLogP of 8.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(2-oxo-2-pyridin-4-yl-1-pyrrolidin-2-ylethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 68954954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).