1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea

C21H27N3O3S — CID 55696623

IUPAC1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea
SMILESCCc1cccc(CC)c1NC(=O)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C21H27N3O3S/c1-3-16-9-7-10-17(4-2)20(16)23-21(25)22-13-15-28(26,27)24-14-12-18-8-5-6-11-19(18)24/h5-11H,3-4,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyNEEGLPLBGDUONT-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.33
Rot. Bonds7

About 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea

1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea (PubChem CID 55696623) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea
PubChem CID55696623
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea
SMILESCCc1cccc(CC)c1NC(=O)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C21H27N3O3S/c1-3-16-9-7-10-17(4-2)20(16)23-21(25)22-13-15-28(26,27)24-14-12-18-8-5-6-11-19(18)24/h5-11H,3-4,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyNEEGLPLBGDUONT-UHFFFAOYSA-N
XLogP3.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]octanamide
CID 55662696
(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 51943603
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 47032475
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110918358
2-(4-chlorophenyl)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylpropanamide
CID 55873198
(2S)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 97184970
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55685369
N-(2,6-diethylphenyl)-2,3-dihydroindole-1-carboxamide
CID 108991191
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111226329
N-[2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 55662640

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea (CID 55696623) is 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea is CCc1cccc(CC)c1NC(=O)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea?
The InChIKey is NEEGLPLBGDUONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-16-9-7-10-17(4-2)20(16)23-21(25)22-13-15-28(26,27)24-14-12-18-8-5-6-11-19(18)24/h5-11H,3-4,12-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea?
1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea has a molecular weight of 401.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea is sourced from PubChem (CID 55696623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).