ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate

C20H16Cl2F3N3O4 — CID 134821530

IUPACethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc12)C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N3O4/c1-2-32-17(29)19(31,20(23,24)25)13-9-26-15-6-4-11(8-12(13)15)27-18(30)28-16-5-3-10(21)7-14(16)22/h3-9,26,31H,2H2,1H3,(H2,27,28,30)
InChIKeyGNLSZXNYNCKDCL-UHFFFAOYSA-N
MW490.27 g/mol
LogP5.43
Rot. Bonds5

About ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 134821530) has the molecular formula C20H16Cl2F3N3O4 and a molecular weight of 490.27 g/mol. Its IUPAC name is ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID134821530
Molecular FormulaC20H16Cl2F3N3O4
Molecular Weight490.27 g/mol
Exact Mass489.05
IUPAC Nameethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc12)C(F)(F)F
InChIInChI=1S/C20H16Cl2F3N3O4/c1-2-32-17(29)19(31,20(23,24)25)13-9-26-15-6-4-11(8-12(13)15)27-18(30)28-16-5-3-10(21)7-14(16)22/h3-9,26,31H,2H2,1H3,(H2,27,28,30)
InChIKeyGNLSZXNYNCKDCL-UHFFFAOYSA-N
XLogP5.43
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.27
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821512
ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237339
ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 10853230
methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 45493078
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)urea
CID 27036650
methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate
CID 72737260
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
1-(3-chloro-4-fluorophenyl)-3-(1H-indol-3-yl)urea
CID 7616069
methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817861
1-(4-acetylphenyl)-3-(2,4-dichlorophenyl)urea
CID 17283819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 134821530) is ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c[nH]c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc12)C(F)(F)F.
What is the InChIKey of ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is GNLSZXNYNCKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O4/c1-2-32-17(29)19(31,20(23,24)25)13-9-26-15-6-4-11(8-12(13)15)27-18(30)28-16-5-3-10(21)7-14(16)22/h3-9,26,31H,2H2,1H3,(H2,27,28,30).
What are the key properties of ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 490.27 g/mol, XLogP of 5.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 134821530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).