1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea

C18H21N3O3S — CID 46389828

IUPAC1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)cc1C
InChIInChI=1S/C18H21N3O3S/c1-12-4-5-15(10-13(12)2)19-18(22)20-16-6-7-17-14(11-16)8-9-21(17)25(3,23)24/h4-7,10-11H,8-9H2,1-3H3,(H2,19,20,22)
InChIKeySVENPLQXCJTAJP-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.27
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea

1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea (PubChem CID 46389828) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
PubChem CID46389828
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)cc1C
InChIInChI=1S/C18H21N3O3S/c1-12-4-5-15(10-13(12)2)19-18(22)20-16-6-7-17-14(11-16)8-9-21(17)25(3,23)24/h4-7,10-11H,8-9H2,1-3H3,(H2,19,20,22)
InChIKeySVENPLQXCJTAJP-UHFFFAOYSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389850
1-cyclopropyl-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 110303929
1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389806
1-(2,5-dimethylphenyl)-3-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]urea
CID 46389735
2-chloro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506182
1-(2-methylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386198
3,4-difluoro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506190
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
N-(4-methyl-3-nitrophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200214
methyl N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)carbamate
CID 7658093
1-(4-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386236
N-(4-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 1085722

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea (CID 46389828) is 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea is Cc1ccc(NC(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea?
The InChIKey is SVENPLQXCJTAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-4-5-15(10-13(12)2)19-18(22)20-16-6-7-17-14(11-16)8-9-21(17)25(3,23)24/h4-7,10-11H,8-9H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea?
1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea has a molecular weight of 359.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea is sourced from PubChem (CID 46389828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).