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

C19H14Cl2F3N3O4 — CID 134821512

IUPACmethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1c[nH]c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc12)C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N3O4/c1-31-16(28)18(30,19(22,23)24)12-8-25-14-5-3-10(7-11(12)14)26-17(29)27-15-4-2-9(20)6-13(15)21/h2-8,25,30H,1H3,(H2,26,27,29)
InChIKeyJIDCJNFGBKTDCJ-UHFFFAOYSA-N
MW476.24 g/mol
LogP5.04
Rot. Bonds4

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

methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 134821512) has the molecular formula C19H14Cl2F3N3O4 and a molecular weight of 476.24 g/mol. Its IUPAC name is methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID134821512
Molecular FormulaC19H14Cl2F3N3O4
Molecular Weight476.24 g/mol
Exact Mass475.03
IUPAC Namemethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1c[nH]c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc12)C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N3O4/c1-31-16(28)18(30,19(22,23)24)12-8-25-14-5-3-10(7-11(12)14)26-17(29)27-15-4-2-9(20)6-13(15)21/h2-8,25,30H,1H3,(H2,26,27,29)
InChIKeyJIDCJNFGBKTDCJ-UHFFFAOYSA-N
XLogP5.04
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.24
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821530
methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 45493078
methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817861
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)urea
CID 27036650
1-(3-chloro-4-fluorophenyl)-3-(1H-indol-3-yl)urea
CID 7616069
1-(4-acetylphenyl)-3-(2,4-dichlorophenyl)urea
CID 17283819
2-(5-chloro-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-methylpropanamide
CID 113210095
ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237339
2-(5-chloro-1H-indol-3-yl)-N-(3-fluorophenyl)-2-methylpropanamide
CID 113210111
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 134821512) is methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1c[nH]c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc12)C(F)(F)F.
What is the InChIKey of methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is JIDCJNFGBKTDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O4/c1-31-16(28)18(30,19(22,23)24)12-8-25-14-5-3-10(7-11(12)14)26-17(29)27-15-4-2-9(20)6-13(15)21/h2-8,25,30H,1H3,(H2,26,27,29).
What are the key properties of methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 476.24 g/mol, XLogP of 5.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 134821512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).