1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea

C28H31N3O4S — CID 16918126

IUPAC1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H31N3O4S/c1-21-27(25-10-6-7-11-26(25)31(21)20-23-8-4-3-5-9-23)36(33,34)19-18-30-28(32)29-17-16-22-12-14-24(35-2)15-13-22/h3-15H,16-20H2,1-2H3,(H2,29,30,32)
InChIKeyFTEZBFQAGUFETK-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.32
Rot. Bonds10

About 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea

1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 16918126) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID16918126
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H31N3O4S/c1-21-27(25-10-6-7-11-26(25)31(21)20-23-8-4-3-5-9-23)36(33,34)19-18-30-28(32)29-17-16-22-12-14-24(35-2)15-13-22/h3-15H,16-20H2,1-2H3,(H2,29,30,32)
InChIKeyFTEZBFQAGUFETK-UHFFFAOYSA-N
XLogP4.32
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
CID 16918161
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-(2-phenylethyl)urea
CID 16918063
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-(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-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea
CID 43955416
1-(3-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]sulfonylethyl]urea
CID 16918142
1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
CID 16918083
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046
1-[2-(4-methoxyphenyl)ethyl]-3-(1-methylindol-3-yl)urea
CID 18582320

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea (CID 16918126) is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is FTEZBFQAGUFETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-21-27(25-10-6-7-11-26(25)31(21)20-23-8-4-3-5-9-23)36(33,34)19-18-30-28(32)29-17-16-22-12-14-24(35-2)15-13-22/h3-15H,16-20H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 505.64 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 16918126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).