1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea

C31H37N3O6S — CID 43955416

IUPAC1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)cc(OCC)c1OCC
InChIInChI=1S/C31H37N3O6S/c1-5-38-27-19-24(20-28(39-6-2)29(27)40-7-3)33-31(35)32-17-18-41(36,37)30-22(4)34(21-23-13-9-8-10-14-23)26-16-12-11-15-25(26)30/h8-16,19-20H,5-7,17-18,21H2,1-4H3,(H2,32,33,35)
InChIKeyPRCUMENWWKMYSO-UHFFFAOYSA-N
MW579.72 g/mol
LogP5.79
Rot. Bonds13

About 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea

1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea (PubChem CID 43955416) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea
PubChem CID43955416
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Name1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)cc(OCC)c1OCC
InChIInChI=1S/C31H37N3O6S/c1-5-38-27-19-24(20-28(39-6-2)29(27)40-7-3)33-31(35)32-17-18-41(36,37)30-22(4)34(21-23-13-9-8-10-14-23)26-16-12-11-15-25(26)30/h8-16,19-20H,5-7,17-18,21H2,1-4H3,(H2,32,33,35)
InChIKeyPRCUMENWWKMYSO-UHFFFAOYSA-N
XLogP5.79
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-[2-(4-methoxyphenyl)ethyl]urea
CID 16918126
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(thiophen-2-ylmethyl)urea
CID 16918123
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-methylphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869935
1-[2-(4-chlorophenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869954

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea?
The IUPAC name of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea (CID 43955416) is 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea?
The canonical SMILES for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea is CCOc1cc(NC(=O)NCCS(=O)(=O)c2c(C)n(Cc3ccccc3)c3ccccc23)cc(OCC)c1OCC.
What is the InChIKey of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea?
The InChIKey is PRCUMENWWKMYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-5-38-27-19-24(20-28(39-6-2)29(27)40-7-3)33-31(35)32-17-18-41(36,37)30-22(4)34(21-23-13-9-8-10-14-23)26-16-12-11-15-25(26)30/h8-16,19-20H,5-7,17-18,21H2,1-4H3,(H2,32,33,35).
What are the key properties of 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea?
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea has a molecular weight of 579.72 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-(3,4,5-triethoxyphenyl)urea is sourced from PubChem (CID 43955416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).