ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate

C20H23NO3 — CID 122219306

IUPACethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2[C@]1(C)Nc1ccc(OC)cc1
InChIInChI=1S/C20H23NO3/c1-4-24-19(22)18-13-14-7-5-6-8-17(14)20(18,2)21-15-9-11-16(23-3)12-10-15/h5-12,18,21H,4,13H2,1-3H3/t18-,20-/m0/s1
InChIKeyOORCBPSSGITLOR-ICSRJNTNSA-N
MW325.41 g/mol
LogP3.76
Rot. Bonds5

About ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate

ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate (PubChem CID 122219306) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate
PubChem CID122219306
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2[C@]1(C)Nc1ccc(OC)cc1
InChIInChI=1S/C20H23NO3/c1-4-24-19(22)18-13-14-7-5-6-8-17(14)20(18,2)21-15-9-11-16(23-3)12-10-15/h5-12,18,21H,4,13H2,1-3H3/t18-,20-/m0/s1
InChIKeyOORCBPSSGITLOR-ICSRJNTNSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate (CID 122219306) is ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccccc2[C@]1(C)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate?
The InChIKey is OORCBPSSGITLOR-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23NO3/c1-4-24-19(22)18-13-14-7-5-6-8-17(14)20(18,2)21-15-9-11-16(23-3)12-10-15/h5-12,18,21H,4,13H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate?
ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(4-methoxyanilino)-3-methyl-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 122219306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).