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

C33H35Cl2F3N4O5S — CID 175407692

IUPACethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(OCC(SC(F)(F)F)c3ccccc3)cc2)c2cc(Cl)ccc21)N(C)C.Cl
InChIInChI=1S/C33H34ClF3N4O5S.ClH/c1-4-45-31(43)28(40(2)3)16-17-30(42)41-19-26(25-18-22(34)10-15-27(25)41)39-32(44)38-23-11-13-24(14-12-23)46-20-29(47-33(35,36)37)21-8-6-5-7-9-21;/h5-15,18-19,28-29H,4,16-17,20H2,1-3H3,(H2,38,39,44);1H
InChIKeyOLUNOACZSJEJJE-UHFFFAOYSA-N
MW727.63 g/mol
LogP8.65
Rot. Bonds13

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

ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (PubChem CID 175407692) has the molecular formula C33H35Cl2F3N4O5S and a molecular weight of 727.63 g/mol. Its IUPAC name is ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
PubChem CID175407692
Molecular FormulaC33H35Cl2F3N4O5S
Molecular Weight727.63 g/mol
Exact Mass726.17
IUPAC Nameethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(OCC(SC(F)(F)F)c3ccccc3)cc2)c2cc(Cl)ccc21)N(C)C.Cl
InChIInChI=1S/C33H34ClF3N4O5S.ClH/c1-4-45-31(43)28(40(2)3)16-17-30(42)41-19-26(25-18-22(34)10-15-27(25)41)39-32(44)38-23-11-13-24(14-12-23)46-20-29(47-33(35,36)37)21-8-6-5-7-9-21;/h5-15,18-19,28-29H,4,16-17,20H2,1-3H3,(H2,38,39,44);1H
InChIKeyOLUNOACZSJEJJE-UHFFFAOYSA-N
XLogP8.65
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.63
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407579
ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407605
ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate
CID 175407606
ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate
CID 175407758
benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate
CID 175407582
[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407634
benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
CID 175407798
[1-(dimethylamino)-2-methylpropan-2-yl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407590
2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175408133
2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175407812
2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175407809
1-(4-ethoxyphenyl)-3-(1-ethylindol-3-yl)urea
CID 18582412

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The IUPAC name of ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (CID 175407692) is ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.
What is the SMILES notation for ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The canonical SMILES for ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is CCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(OCC(SC(F)(F)F)c3ccccc3)cc2)c2cc(Cl)ccc21)N(C)C.Cl.
What is the InChIKey of ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The InChIKey is OLUNOACZSJEJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O5S.ClH/c1-4-45-31(43)28(40(2)3)16-17-30(42)41-19-26(25-18-22(34)10-15-27(25)41)39-32(44)38-23-11-13-24(14-12-23)46-20-29(47-33(35,36)37)21-8-6-5-7-9-21;/h5-15,18-19,28-29H,4,16-17,20H2,1-3H3,(H2,38,39,44);1H.
What are the key properties of ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride has a molecular weight of 727.63 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 175407692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).