1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea

C27H29N3O3S — CID 16918119

IUPAC1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C27H29N3O3S/c1-19-15-20(2)17-23(16-19)29-27(31)28-13-14-34(32,33)26-21(3)30(18-22-9-5-4-6-10-22)25-12-8-7-11-24(25)26/h4-12,15-17H,13-14,18H2,1-3H3,(H2,28,29,31)
InChIKeyZAGGOIVZVBBXCE-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.21
Rot. Bonds7

About 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea

1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 16918119) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea
PubChem CID16918119
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C27H29N3O3S/c1-19-15-20(2)17-23(16-19)29-27(31)28-13-14-34(32,33)26-21(3)30(18-22-9-5-4-6-10-22)25-12-8-7-11-24(25)26/h4-12,15-17H,13-14,18H2,1-3H3,(H2,28,29,31)
InChIKeyZAGGOIVZVBBXCE-UHFFFAOYSA-N
XLogP5.21
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
CID 16918161
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-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
CID 16918083
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
N-benzyl-N'-(3,5-dimethylphenyl)propanediamide
CID 50949014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea (CID 16918119) is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is ZAGGOIVZVBBXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-19-15-20(2)17-23(16-19)29-27(31)28-13-14-34(32,33)26-21(3)30(18-22-9-5-4-6-10-22)25-12-8-7-11-24(25)26/h4-12,15-17H,13-14,18H2,1-3H3,(H2,28,29,31).
What are the key properties of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea?
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 475.61 g/mol, XLogP of 5.21, 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-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 16918119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).