ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

C40H47N3O4S — CID 52934126

IUPACethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(-c2ccc(OCC)nc2)cc1
InChIInChI=1S/C40H47N3O4S/c1-9-45-36-20-16-30(24-42-36)29-14-12-28(13-15-29)25-43-34-19-18-32(47-26-31-17-11-27(3)23-41-31)21-33(34)37(48-39(4,5)6)35(43)22-40(7,8)38(44)46-10-2/h11-21,23-24H,9-10,22,25-26H2,1-8H3
InChIKeyHADVEZZVQKYIHU-UHFFFAOYSA-N
MW665.90 g/mol
LogP9.46
Rot. Bonds13

About ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 52934126) has the molecular formula C40H47N3O4S and a molecular weight of 665.90 g/mol. Its IUPAC name is ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
PubChem CID52934126
Molecular FormulaC40H47N3O4S
Molecular Weight665.90 g/mol
Exact Mass665.33
IUPAC Nameethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(-c2ccc(OCC)nc2)cc1
InChIInChI=1S/C40H47N3O4S/c1-9-45-36-20-16-30(24-42-36)29-14-12-28(13-15-29)25-43-34-19-18-32(47-26-31-17-11-27(3)23-41-31)21-33(34)37(48-39(4,5)6)35(43)22-40(7,8)38(44)46-10-2/h11-21,23-24H,9-10,22,25-26H2,1-8H3
InChIKeyHADVEZZVQKYIHU-UHFFFAOYSA-N
XLogP9.46
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.90
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (CID 52934126) is ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(-c2ccc(OCC)nc2)cc1.
What is the InChIKey of ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is HADVEZZVQKYIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O4S/c1-9-45-36-20-16-30(24-42-36)29-14-12-28(13-15-29)25-43-34-19-18-32(47-26-31-17-11-27(3)23-41-31)21-33(34)37(48-39(4,5)6)35(43)22-40(7,8)38(44)46-10-2/h11-21,23-24H,9-10,22,25-26H2,1-8H3.
What are the key properties of ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 665.90 g/mol, XLogP of 9.46, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 52934126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).