2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate

C34H33F3N6O4S — CID 175407586

IUPAC2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate
SMILESCN(C)CCOC(=O)CCCC(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(-c3cnn(-c4ccccc4)c3)ccc21
InChIInChI=1S/C34H33F3N6O4S/c1-41(2)17-18-47-32(45)10-6-9-31(44)42-22-29(40-33(46)39-25-12-14-27(15-13-25)48-34(35,36)37)28-19-23(11-16-30(28)42)24-20-38-43(21-24)26-7-4-3-5-8-26/h3-5,7-8,11-16,19-22H,6,9-10,17-18H2,1-2H3,(H2,39,40,46)
InChIKeyKPYDFSFDYZWHJG-UHFFFAOYSA-N
MW678.74 g/mol
LogP7.67
Rot. Bonds12

About 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate

2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate (PubChem CID 175407586) has the molecular formula C34H33F3N6O4S and a molecular weight of 678.74 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate
PubChem CID175407586
Molecular FormulaC34H33F3N6O4S
Molecular Weight678.74 g/mol
Exact Mass678.22
IUPAC Name2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate
SMILESCN(C)CCOC(=O)CCCC(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(-c3cnn(-c4ccccc4)c3)ccc21
InChIInChI=1S/C34H33F3N6O4S/c1-41(2)17-18-47-32(45)10-6-9-31(44)42-22-29(40-33(46)39-25-12-14-27(15-13-25)48-34(35,36)37)28-19-23(11-16-30(28)42)24-20-38-43(21-24)26-7-4-3-5-8-26/h3-5,7-8,11-16,19-22H,6,9-10,17-18H2,1-2H3,(H2,39,40,46)
InChIKeyKPYDFSFDYZWHJG-UHFFFAOYSA-N
XLogP7.67
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
[1-(dimethylamino)-2-methylpropan-2-yl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407590
[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 175407818
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-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407692
2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175407812
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate
CID 175407758
1-(4-cyanophenyl)-3-(1-phenylpyrazol-4-yl)urea
CID 47081496
1-(4-butylphenyl)-3-(1-phenylpyrazol-4-yl)urea
CID 153390159
1-[4-(4-chloropyrazol-1-yl)phenyl]-3-phenylurea
CID 35521242
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate?
The IUPAC name of 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate (CID 175407586) is 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate is CN(C)CCOC(=O)CCCC(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(-c3cnn(-c4ccccc4)c3)ccc21.
What is the InChIKey of 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate?
The InChIKey is KPYDFSFDYZWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O4S/c1-41(2)17-18-47-32(45)10-6-9-31(44)42-22-29(40-33(46)39-25-12-14-27(15-13-25)48-34(35,36)37)28-19-23(11-16-30(28)42)24-20-38-43(21-24)26-7-4-3-5-8-26/h3-5,7-8,11-16,19-22H,6,9-10,17-18H2,1-2H3,(H2,39,40,46).
What are the key properties of 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate?
2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate has a molecular weight of 678.74 g/mol, XLogP of 7.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-oxo-5-[5-(1-phenylpyrazol-4-yl)-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]pentanoate is sourced from PubChem (CID 175407586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).