2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid

C26H20ClF3N4O5 — CID 175408133

IUPAC2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(C(=O)C(NCc2ccccc2)C(=O)O)c2ccc(Cl)cc12
InChIInChI=1S/C26H20ClF3N4O5/c27-16-6-11-21-19(12-16)20(33-25(38)32-17-7-9-18(10-8-17)39-26(28,29)30)14-34(21)23(35)22(24(36)37)31-13-15-4-2-1-3-5-15/h1-12,14,22,31H,13H2,(H,36,37)(H2,32,33,38)
InChIKeyZPBGKMUZMDJWHX-UHFFFAOYSA-N
MW560.92 g/mol
LogP5.72
Rot. Bonds8

About 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid

2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid (PubChem CID 175408133) has the molecular formula C26H20ClF3N4O5 and a molecular weight of 560.92 g/mol. Its IUPAC name is 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
PubChem CID175408133
Molecular FormulaC26H20ClF3N4O5
Molecular Weight560.92 g/mol
Exact Mass560.11
IUPAC Name2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(C(=O)C(NCc2ccccc2)C(=O)O)c2ccc(Cl)cc12
InChIInChI=1S/C26H20ClF3N4O5/c27-16-6-11-21-19(12-16)20(33-25(38)32-17-7-9-18(10-8-17)39-26(28,29)30)14-34(21)23(35)22(24(36)37)31-13-15-4-2-1-3-5-15/h1-12,14,22,31H,13H2,(H,36,37)(H2,32,33,38)
InChIKeyZPBGKMUZMDJWHX-UHFFFAOYSA-N
XLogP5.72
TPSA121.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175407812
benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
CID 175407798
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71208229
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-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175407809
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407692
ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407579
1-[2-[2-(2,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959401
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
1-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122284041
1-[(3-chlorophenyl)methyl]-6-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 26844094

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?
The IUPAC name of 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid (CID 175408133) is 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(C(=O)C(NCc2ccccc2)C(=O)O)c2ccc(Cl)cc12.
What is the InChIKey of 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?
The InChIKey is ZPBGKMUZMDJWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O5/c27-16-6-11-21-19(12-16)20(33-25(38)32-17-7-9-18(10-8-17)39-26(28,29)30)14-34(21)23(35)22(24(36)37)31-13-15-4-2-1-3-5-15/h1-12,14,22,31H,13H2,(H,36,37)(H2,32,33,38).
What are the key properties of 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?
2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid has a molecular weight of 560.92 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 175408133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).