ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate

C26H27F5N4O4S — CID 175407758

IUPACethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(F)c(CSC(F)(F)F)c2)c2cc(F)ccc21)N(C)C
InChIInChI=1S/C26H27F5N4O4S/c1-4-39-24(37)22(34(2)3)9-10-23(36)35-13-20(18-12-16(27)5-8-21(18)35)33-25(38)32-17-6-7-19(28)15(11-17)14-40-26(29,30)31/h5-8,11-13,22H,4,9-10,14H2,1-3H3,(H2,32,33,38)
InChIKeyMVVBCOJFYCFODO-UHFFFAOYSA-N
MW586.58 g/mol
LogP6.23
Rot. Bonds10

About ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate

ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate (PubChem CID 175407758) has the molecular formula C26H27F5N4O4S and a molecular weight of 586.58 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate
PubChem CID175407758
Molecular FormulaC26H27F5N4O4S
Molecular Weight586.58 g/mol
Exact Mass586.17
IUPAC Nameethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(F)c(CSC(F)(F)F)c2)c2cc(F)ccc21)N(C)C
InChIInChI=1S/C26H27F5N4O4S/c1-4-39-24(37)22(34(2)3)9-10-23(36)35-13-20(18-12-16(27)5-8-21(18)35)33-25(38)32-17-6-7-19(28)15(11-17)14-40-26(29,30)31/h5-8,11-13,22H,4,9-10,14H2,1-3H3,(H2,32,33,38)
InChIKeyMVVBCOJFYCFODO-UHFFFAOYSA-N
XLogP6.23
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate?
The IUPAC name of ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate (CID 175407758) is ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate.
What is the SMILES notation for ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate?
The canonical SMILES for ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate is CCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(F)c(CSC(F)(F)F)c2)c2cc(F)ccc21)N(C)C.
What is the InChIKey of ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate?
The InChIKey is MVVBCOJFYCFODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N4O4S/c1-4-39-24(37)22(34(2)3)9-10-23(36)35-13-20(18-12-16(27)5-8-21(18)35)33-25(38)32-17-6-7-19(28)15(11-17)14-40-26(29,30)31/h5-8,11-13,22H,4,9-10,14H2,1-3H3,(H2,32,33,38).
What are the key properties of ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate?
ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate has a molecular weight of 586.58 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate is sourced from PubChem (CID 175407758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).