1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea

C25H23F2N3O3S — CID 16918115

IUPAC1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea
SMILESCc1c(S(=O)(=O)CCNC(=O)Nc2c(F)cccc2F)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H23F2N3O3S/c1-17-24(19-10-5-6-13-22(19)30(17)16-18-8-3-2-4-9-18)34(32,33)15-14-28-25(31)29-23-20(26)11-7-12-21(23)27/h2-13H,14-16H2,1H3,(H2,28,29,31)
InChIKeyCWXFIEMFMRUWPM-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.87
Rot. Bonds7

About 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea

1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea (PubChem CID 16918115) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea
PubChem CID16918115
Molecular FormulaC25H23F2N3O3S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea
SMILESCc1c(S(=O)(=O)CCNC(=O)Nc2c(F)cccc2F)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H23F2N3O3S/c1-17-24(19-10-5-6-13-22(19)30(17)16-18-8-3-2-4-9-18)34(32,33)15-14-28-25(31)29-23-20(26)11-7-12-21(23)27/h2-13H,14-16H2,1H3,(H2,28,29,31)
InChIKeyCWXFIEMFMRUWPM-UHFFFAOYSA-N
XLogP4.87
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,5-dimethylphenyl)urea
CID 16918119
1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
CID 16918161
1-(3-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
CID 16918142
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea
CID 43955416
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(thiophen-2-ylmethyl)urea
CID 16918123
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 16918126
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-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 16918081
1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
CID 16918083
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea (CID 16918115) is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea is Cc1c(S(=O)(=O)CCNC(=O)Nc2c(F)cccc2F)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is CWXFIEMFMRUWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c1-17-24(19-10-5-6-13-22(19)30(17)16-18-8-3-2-4-9-18)34(32,33)15-14-28-25(31)29-23-20(26)11-7-12-21(23)27/h2-13H,14-16H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea?
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 483.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 16918115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).