ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate

C18H19NO4S — CID 45379986

IUPACethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15/h4-11,17H,3,12H2,1-2H3
InChIKeyYGRWZLZBXGOLSF-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.68
Rot. Bonds4

About ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate (PubChem CID 45379986) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
PubChem CID45379986
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15/h4-11,17H,3,12H2,1-2H3
InChIKeyYGRWZLZBXGOLSF-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate (CID 45379986) is ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate is CCOC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
The InChIKey is YGRWZLZBXGOLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15/h4-11,17H,3,12H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 45379986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).