1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea

C28H33N5O3S — CID 127029486

IUPAC1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea
SMILESCCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H33N5O3S/c1-4-32-17-16-23-20-25(12-15-27(23)32)30-28(34)29-24-10-13-26(14-11-24)37(35,36)33(19-18-31(2)3)21-22-8-6-5-7-9-22/h5-17,20H,4,18-19,21H2,1-3H3,(H2,29,30,34)
InChIKeyOSDICVXSLODULB-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.06
Rot. Bonds10

About 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea

1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea (PubChem CID 127029486) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea
PubChem CID127029486
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea
SMILESCCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21
InChIInChI=1S/C28H33N5O3S/c1-4-32-17-16-23-20-25(12-15-27(23)32)30-28(34)29-24-10-13-26(14-11-24)37(35,36)33(19-18-31(2)3)21-22-8-6-5-7-9-22/h5-17,20H,4,18-19,21H2,1-3H3,(H2,29,30,34)
InChIKeyOSDICVXSLODULB-UHFFFAOYSA-N
XLogP5.06
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
The IUPAC name of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea (CID 127029486) is 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea.
What is the SMILES notation for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
The canonical SMILES for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea is CCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
The InChIKey is OSDICVXSLODULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-4-32-17-16-23-20-25(12-15-27(23)32)30-28(34)29-24-10-13-26(14-11-24)37(35,36)33(19-18-31(2)3)21-22-8-6-5-7-9-22/h5-17,20H,4,18-19,21H2,1-3H3,(H2,29,30,34).
What are the key properties of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea?
1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea has a molecular weight of 519.67 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(1-ethylindol-5-yl)urea is sourced from PubChem (CID 127029486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).