1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea

C20H20F3N3O3S — CID 16918081

IUPAC1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1C
InChIInChI=1S/C20H20F3N3O3S/c1-13-18(14-7-3-6-10-17(14)26(13)2)30(28,29)12-11-24-19(27)25-16-9-5-4-8-15(16)20(21,22)23/h3-10H,11-12H2,1-2H3,(H2,24,25,27)
InChIKeyCQIWTTATFQEAPY-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.10
Rot. Bonds5

About 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 16918081) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID16918081
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1C
InChIInChI=1S/C20H20F3N3O3S/c1-13-18(14-7-3-6-10-17(14)26(13)2)30(28,29)12-11-24-19(27)25-16-9-5-4-8-15(16)20(21,22)23/h3-10H,11-12H2,1-2H3,(H2,24,25,27)
InChIKeyCQIWTTATFQEAPY-UHFFFAOYSA-N
XLogP4.10
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-(2-phenylethyl)urea
CID 16918063
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2-fluorophenyl)urea
CID 16918109
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea
CID 16918115
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
CID 82487302
1-[2-[(2-methyl-1H-indol-3-yl)sulfonyl]ethyl]-3-(2-methylphenyl)urea
CID 16918036
1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53144596
4-hydroxy-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 54676662
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121078344
1-[2-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 35283624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 16918081) is 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1C.
What is the InChIKey of 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is CQIWTTATFQEAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-13-18(14-7-3-6-10-17(14)26(13)2)30(28,29)12-11-24-19(27)25-16-9-5-4-8-15(16)20(21,22)23/h3-10H,11-12H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 439.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16918081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).