ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid

C67H58F3N3O10 — CID 157378488

IUPACethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccc(F)c3ccccc23)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(F)c2ccccc12.O=C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C23H20FNO3.C21H16FNO3.C12H15NO2.C11H7FO2/c1-2-28-22(27)23(13-15-7-3-4-8-16(15)14-23)25-21(26)19-11-12-20(24)18-10-6-5-9-17(18)19;22-18-10-9-17(15-7-3-4-8-16(15)18)19(24)23-21(20(25)26)11-13-5-1-2-6-14(13)12-21;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h3-12H,2,13-14H2,1H3,(H,25,26);1-10H,11-12H2,(H,23,24)(H,25,26);3-6H,2,7-8,13H2,1H3;1-6H,(H,13,14)
InChIKeyBKPDYNIAMABZEJ-UHFFFAOYSA-N
MW1122.21 g/mol
LogP10.86
Rot. Bonds10

About ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid

ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid (PubChem CID 157378488) has the molecular formula C67H58F3N3O10 and a molecular weight of 1122.21 g/mol. Its IUPAC name is ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid
PubChem CID157378488
Molecular FormulaC67H58F3N3O10
Molecular Weight1122.21 g/mol
Exact Mass1121.41
IUPAC Nameethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccc(F)c3ccccc23)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(F)c2ccccc12.O=C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C23H20FNO3.C21H16FNO3.C12H15NO2.C11H7FO2/c1-2-28-22(27)23(13-15-7-3-4-8-16(15)14-23)25-21(26)19-11-12-20(24)18-10-6-5-9-17(18)19;22-18-10-9-17(15-7-3-4-8-16(15)18)19(24)23-21(20(25)26)11-13-5-1-2-6-14(13)12-21;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h3-12H,2,13-14H2,1H3,(H,25,26);1-10H,11-12H2,(H,23,24)(H,25,26);3-6H,2,7-8,13H2,1H3;1-6H,(H,13,14)
InChIKeyBKPDYNIAMABZEJ-UHFFFAOYSA-N
XLogP10.86
TPSA211.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.21
LogP ≤ 510.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid?
The IUPAC name of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid (CID 157378488) is ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid.
What is the SMILES notation for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid?
The canonical SMILES for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid is CCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccc(F)c3ccccc23)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(F)c2ccccc12.O=C(O)c1ccc(F)c2ccccc12.
What is the InChIKey of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid?
The InChIKey is BKPDYNIAMABZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3.C21H16FNO3.C12H15NO2.C11H7FO2/c1-2-28-22(27)23(13-15-7-3-4-8-16(15)14-23)25-21(26)19-11-12-20(24)18-10-6-5-9-17(18)19;22-18-10-9-17(15-7-3-4-8-16(15)18)19(24)23-21(20(25)26)11-13-5-1-2-6-14(13)12-21;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h3-12H,2,13-14H2,1H3,(H,25,26);1-10H,11-12H2,(H,23,24)(H,25,26);3-6H,2,7-8,13H2,1H3;1-6H,(H,13,14).
What are the key properties of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid?
ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid has a molecular weight of 1122.21 g/mol, XLogP of 10.86, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylate;2-[(4-fluoronaphthalene-1-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid;4-fluoronaphthalene-1-carboxylic acid is sourced from PubChem (CID 157378488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).