ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate

C20H23NO4S — CID 141221677

IUPACethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2S(C)(=O)=O)Cc2ccccc2C1
InChIInChI=1S/C20H23NO4S/c1-3-25-19(22)20(12-15-8-4-5-9-16(15)13-20)21-14-17-10-6-7-11-18(17)26(2,23)24/h4-11,21H,3,12-14H2,1-2H3
InChIKeyMCVRJCQVMJLAPD-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.28
Rot. Bonds6

About ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate

ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate (PubChem CID 141221677) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate
PubChem CID141221677
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2S(C)(=O)=O)Cc2ccccc2C1
InChIInChI=1S/C20H23NO4S/c1-3-25-19(22)20(12-15-8-4-5-9-16(15)13-20)21-14-17-10-6-7-11-18(17)26(2,23)24/h4-11,21H,3,12-14H2,1-2H3
InChIKeyMCVRJCQVMJLAPD-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate (CID 141221677) is ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NCc2ccccc2S(C)(=O)=O)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is MCVRJCQVMJLAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-25-19(22)20(12-15-8-4-5-9-16(15)13-20)21-14-17-10-6-7-11-18(17)26(2,23)24/h4-11,21H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylsulfonylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 141221677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).