ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride

C25H27Cl2F3N4O4S — CID 175407579

IUPACethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C.Cl
InChIInChI=1S/C25H26ClF3N4O4S.ClH/c1-4-37-23(35)21(32(2)3)11-12-22(34)33-14-19(18-13-15(26)5-10-20(18)33)31-24(36)30-16-6-8-17(9-7-16)38-25(27,28)29;/h5-10,13-14,21H,4,11-12H2,1-3H3,(H2,30,31,36);1H
InChIKeyOAZBPODSCUQPNX-UHFFFAOYSA-N
MW607.48 g/mol
LogP6.89
Rot. Bonds9

About ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride

ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (PubChem CID 175407579) has the molecular formula C25H27Cl2F3N4O4S and a molecular weight of 607.48 g/mol. Its IUPAC name is ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
PubChem CID175407579
Molecular FormulaC25H27Cl2F3N4O4S
Molecular Weight607.48 g/mol
Exact Mass606.11
IUPAC Nameethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C.Cl
InChIInChI=1S/C25H26ClF3N4O4S.ClH/c1-4-37-23(35)21(32(2)3)11-12-22(34)33-14-19(18-13-15(26)5-10-20(18)33)31-24(36)30-16-6-8-17(9-7-16)38-25(27,28)29;/h5-10,13-14,21H,4,11-12H2,1-3H3,(H2,30,31,36);1H
InChIKeyOAZBPODSCUQPNX-UHFFFAOYSA-N
XLogP6.89
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.48
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The IUPAC name of ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (CID 175407579) is ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.
What is the SMILES notation for ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The canonical SMILES for ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is CCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C.Cl.
What is the InChIKey of ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The InChIKey is OAZBPODSCUQPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4S.ClH/c1-4-37-23(35)21(32(2)3)11-12-22(34)33-14-19(18-13-15(26)5-10-20(18)33)31-24(36)30-16-6-8-17(9-7-16)38-25(27,28)29;/h5-10,13-14,21H,4,11-12H2,1-3H3,(H2,30,31,36);1H.
What are the key properties of ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride has a molecular weight of 607.48 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 175407579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).