1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea

C19H13F6N3O — CID 121264541

IUPAC1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea
SMILESO=C(N/C=C/c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)13-1-3-15(19(23,24)25)11(9-13)5-8-27-17(29)28-14-2-4-16-12(10-14)6-7-26-16/h1-10,26H,(H2,27,28,29)/b8-5+
InChIKeyXIDMMGVQDYKROS-VMPITWQZSA-N
MW413.32 g/mol
LogP6.00
Rot. Bonds3

About 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea

1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea (PubChem CID 121264541) has the molecular formula C19H13F6N3O and a molecular weight of 413.32 g/mol. Its IUPAC name is 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea.

Molecular Properties

Compound Name1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea
PubChem CID121264541
Molecular FormulaC19H13F6N3O
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC Name1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea
SMILESO=C(N/C=C/c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)13-1-3-15(19(23,24)25)11(9-13)5-8-27-17(29)28-14-2-4-16-12(10-14)6-7-26-16/h1-10,26H,(H2,27,28,29)/b8-5+
InChIKeyXIDMMGVQDYKROS-VMPITWQZSA-N
XLogP6.00
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 68870398
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CID 103732445
1-(1H-indol-5-yl)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 155746688
N-(1H-indol-5-yl)-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 72581666
N-(1H-indol-5-yl)prop-2-enamide
CID 61251524
1-[(E)-2-(2-bromophenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108905244
1-(2-fluorophenyl)-3-(1H-indol-5-yl)urea
CID 155412366
1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea
CID 155742454
(2E)-N-(1H-indol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 11420463
1-(1H-indol-6-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 155412410
1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363615
2-(4-hydroxyphenyl)-N-(1H-indol-5-yl)acetamide
CID 110472843

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea?
The IUPAC name of 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea (CID 121264541) is 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea.
What is the SMILES notation for 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea?
The canonical SMILES for 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea is O=C(N/C=C/c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea?
The InChIKey is XIDMMGVQDYKROS-VMPITWQZSA-N. The full InChI is InChI=1S/C19H13F6N3O/c20-18(21,22)13-1-3-15(19(23,24)25)11(9-13)5-8-27-17(29)28-14-2-4-16-12(10-14)6-7-26-16/h1-10,26H,(H2,27,28,29)/b8-5+.
What are the key properties of 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea?
1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea has a molecular weight of 413.32 g/mol, XLogP of 6.00, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[2,5-bis(trifluoromethyl)phenyl]ethenyl]-3-(1H-indol-5-yl)urea is sourced from PubChem (CID 121264541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).