benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate

C27H22F4N4O4 — CID 175407639

IUPACbenzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)CNCC(=O)OCc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C27H22F4N4O4/c28-19-8-11-23-21(12-19)22(34-26(38)33-20-9-6-18(7-10-20)27(29,30)31)15-35(23)24(36)13-32-14-25(37)39-16-17-4-2-1-3-5-17/h1-12,15,32H,13-14,16H2,(H2,33,34,38)
InChIKeyGTINTNWEISMFOD-UHFFFAOYSA-N
MW542.49 g/mol
LogP5.42
Rot. Bonds8

About benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate

benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate (PubChem CID 175407639) has the molecular formula C27H22F4N4O4 and a molecular weight of 542.49 g/mol. Its IUPAC name is benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
PubChem CID175407639
Molecular FormulaC27H22F4N4O4
Molecular Weight542.49 g/mol
Exact Mass542.16
IUPAC Namebenzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)CNCC(=O)OCc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C27H22F4N4O4/c28-19-8-11-23-21(12-19)22(34-26(38)33-20-9-6-18(7-10-20)27(29,30)31)15-35(23)24(36)13-32-14-25(37)39-16-17-4-2-1-3-5-17/h1-12,15,32H,13-14,16H2,(H2,33,34,38)
InChIKeyGTINTNWEISMFOD-UHFFFAOYSA-N
XLogP5.42
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175888326
[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289
(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
CID 175407732
[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
CID 175407682
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407634
benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
CID 175407798
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
[1-(dimethylamino)-2-methylpropan-2-yl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407590
2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
CID 175407691
[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175407791

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate (CID 175407639) is benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)CNCC(=O)OCc2ccccc2)c2ccc(F)cc12.
What is the InChIKey of benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate?
The InChIKey is GTINTNWEISMFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O4/c28-19-8-11-23-21(12-19)22(34-26(38)33-20-9-6-18(7-10-20)27(29,30)31)15-35(23)24(36)13-32-14-25(37)39-16-17-4-2-1-3-5-17/h1-12,15,32H,13-14,16H2,(H2,33,34,38).
What are the key properties of benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate?
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate has a molecular weight of 542.49 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 175407639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).