1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea

C26H26FN3O3S — CID 16918161

IUPAC1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
SMILESCc1c(S(=O)(=O)CCNC(=O)NCc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3S/c1-19-25(34(32,33)16-15-28-26(31)29-17-20-7-3-2-4-8-20)23-9-5-6-10-24(23)30(19)18-21-11-13-22(27)14-12-21/h2-14H,15-18H2,1H3,(H2,28,29,31)
InChIKeyZMOOMFYVGBMRGW-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.41
Rot. Bonds8

About 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea

1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea (PubChem CID 16918161) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
PubChem CID16918161
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
SMILESCc1c(S(=O)(=O)CCNC(=O)NCc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O3S/c1-19-25(34(32,33)16-15-28-26(31)29-17-20-7-3-2-4-8-20)23-9-5-6-10-24(23)30(19)18-21-11-13-22(27)14-12-21/h2-14H,15-18H2,1H3,(H2,28,29,31)
InChIKeyZMOOMFYVGBMRGW-UHFFFAOYSA-N
XLogP4.41
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,6-difluorophenyl)urea
CID 16918115
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(2-fluorophenyl)urea
CID 16918109
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-[2-(4-methoxyphenyl)ethyl]urea
CID 16918126
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea
CID 16918119
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea
CID 43955416
1-[(4-fluorophenyl)methyl]-3-[2-[(2-methyl-1H-indol-3-yl)sulfonyl]ethyl]urea
CID 16918037
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-(2-phenylethyl)urea
CID 16918063
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126258425
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 16918081

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea (CID 16918161) is 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea is Cc1c(S(=O)(=O)CCNC(=O)NCc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea?
The InChIKey is ZMOOMFYVGBMRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-19-25(34(32,33)16-15-28-26(31)29-17-20-7-3-2-4-8-20)23-9-5-6-10-24(23)30(19)18-21-11-13-22(27)14-12-21/h2-14H,15-18H2,1H3,(H2,28,29,31).
What are the key properties of 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea?
1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea has a molecular weight of 479.58 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea is sourced from PubChem (CID 16918161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).