1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea

C21H25N3O5S — CID 16918083

IUPAC1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
SMILESCOc1cc(NC(=O)NCCS(=O)(=O)c2c(C)n(C)c3ccccc23)cc(OC)c1
InChIInChI=1S/C21H25N3O5S/c1-14-20(18-7-5-6-8-19(18)24(14)2)30(26,27)10-9-22-21(25)23-15-11-16(28-3)13-17(12-15)29-4/h5-8,11-13H,9-10H2,1-4H3,(H2,22,23,25)
InChIKeyLMJHIRQYMBBQCY-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.10
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea

1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea (PubChem CID 16918083) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
PubChem CID16918083
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
SMILESCOc1cc(NC(=O)NCCS(=O)(=O)c2c(C)n(C)c3ccccc23)cc(OC)c1
InChIInChI=1S/C21H25N3O5S/c1-14-20(18-7-5-6-8-19(18)24(14)2)30(26,27)10-9-22-21(25)23-15-11-16(28-3)13-17(12-15)29-4/h5-8,11-13H,9-10H2,1-4H3,(H2,22,23,25)
InChIKeyLMJHIRQYMBBQCY-UHFFFAOYSA-N
XLogP3.10
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046
1-(2,4-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea
CID 16918061
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-(3,4,5-triethoxyphenyl)urea
CID 43955416
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 16918126
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
CID 82487302
1-(3,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]urea
CID 90490859
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-(2,6-difluorophenyl)urea
CID 16918115
1-butyl-3-(3,5-dimethoxyphenyl)urea
CID 47103671
1-[2-(4-fluorophenyl)sulfonylethyl]-3-(4-methoxyphenyl)urea
CID 54774396

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea (CID 16918083) is 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea is COc1cc(NC(=O)NCCS(=O)(=O)c2c(C)n(C)c3ccccc23)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea?
The InChIKey is LMJHIRQYMBBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14-20(18-7-5-6-8-19(18)24(14)2)30(26,27)10-9-22-21(25)23-15-11-16(28-3)13-17(12-15)29-4/h5-8,11-13H,9-10H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea?
1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea has a molecular weight of 431.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]urea is sourced from PubChem (CID 16918083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).