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

C29H35Cl2F3N4O4S — CID 175407605

IUPACethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(CCCCSC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C.Cl
InChIInChI=1S/C29H34ClF3N4O4S.ClH/c1-4-41-27(39)25(36(2)3)14-15-26(38)37-18-23(22-17-20(30)10-13-24(22)37)35-28(40)34-21-11-8-19(9-12-21)7-5-6-16-42-29(31,32)33;/h8-13,17-18,25H,4-7,14-16H2,1-3H3,(H2,34,35,40);1H
InChIKeyUVYGNGANOVDDHU-UHFFFAOYSA-N
MW663.59 g/mol
LogP7.85
Rot. Bonds13

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

ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (PubChem CID 175407605) has the molecular formula C29H35Cl2F3N4O4S and a molecular weight of 663.59 g/mol. Its IUPAC name is ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
PubChem CID175407605
Molecular FormulaC29H35Cl2F3N4O4S
Molecular Weight663.59 g/mol
Exact Mass662.17
IUPAC Nameethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(CCCCSC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C.Cl
InChIInChI=1S/C29H34ClF3N4O4S.ClH/c1-4-41-27(39)25(36(2)3)14-15-26(38)37-18-23(22-17-20(30)10-13-24(22)37)35-28(40)34-21-11-8-19(9-12-21)7-5-6-16-42-29(31,32)33;/h8-13,17-18,25H,4-7,14-16H2,1-3H3,(H2,34,35,40);1H
InChIKeyUVYGNGANOVDDHU-UHFFFAOYSA-N
XLogP7.85
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.59
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate
CID 175407606
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-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407692
ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate
CID 175407758
[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407634
[1-(dimethylamino)-2-methylpropan-2-yl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407590
benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
CID 175407798
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-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea
CID 2796383
1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea
CID 15020210

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The IUPAC name of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (CID 175407605) is ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.
What is the SMILES notation for ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The canonical SMILES for ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is CCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(CCCCSC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C.Cl.
What is the InChIKey of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The InChIKey is UVYGNGANOVDDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4S.ClH/c1-4-41-27(39)25(36(2)3)14-15-26(38)37-18-23(22-17-20(30)10-13-24(22)37)35-28(40)34-21-11-8-19(9-12-21)7-5-6-16-42-29(31,32)33;/h8-13,17-18,25H,4-7,14-16H2,1-3H3,(H2,34,35,40);1H.
What are the key properties of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride has a molecular weight of 663.59 g/mol, XLogP of 7.85, 13 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-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 175407605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).