methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate

C18H13F4N3O3 — CID 175407578

IUPACmethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
SMILESCOC(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc21
InChIInChI=1S/C18H13F4N3O3/c1-28-17(27)25-9-14(13-8-11(19)4-7-15(13)25)24-16(26)23-12-5-2-10(3-6-12)18(20,21)22/h2-9H,1H3,(H2,23,24,26)
InChIKeyBBLNMNRYCIFMPU-UHFFFAOYSA-N
MW395.31 g/mol
LogP5.06
Rot. Bonds2

About methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate

methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate (PubChem CID 175407578) has the molecular formula C18H13F4N3O3 and a molecular weight of 395.31 g/mol. Its IUPAC name is methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
PubChem CID175407578
Molecular FormulaC18H13F4N3O3
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Namemethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
SMILESCOC(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc21
InChIInChI=1S/C18H13F4N3O3/c1-28-17(27)25-9-14(13-8-11(19)4-7-15(13)25)24-16(26)23-12-5-2-10(3-6-12)18(20,21)22/h2-9H,1H3,(H2,23,24,26)
InChIKeyBBLNMNRYCIFMPU-UHFFFAOYSA-N
XLogP5.06
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
CID 175407732
[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175888326
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407634
[1-(dimethylamino)-2-methylpropan-2-yl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407590
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(5-fluoro-2-methylphenyl)-3-(4-methoxyphenyl)urea
CID 970666
2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
CID 175407691

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate?
The IUPAC name of methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate (CID 175407578) is methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate is COC(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(F)ccc21.
What is the InChIKey of methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate?
The InChIKey is BBLNMNRYCIFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3/c1-28-17(27)25-9-14(13-8-11(19)4-7-15(13)25)24-16(26)23-12-5-2-10(3-6-12)18(20,21)22/h2-9H,1H3,(H2,23,24,26).
What are the key properties of methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate?
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate has a molecular weight of 395.31 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate is sourced from PubChem (CID 175407578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).