ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate

C19H21FN2O2 — CID 58409251

IUPACethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
SMILESCCOC(=O)Cc1cc2c(cc1N)C(Nc1ccc(F)cc1)CC2
InChIInChI=1S/C19H21FN2O2/c1-2-24-19(23)10-13-9-12-3-8-18(16(12)11-17(13)21)22-15-6-4-14(20)5-7-15/h4-7,9,11,18,22H,2-3,8,10,21H2,1H3
InChIKeyMOPMPQWONLKGIE-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate

ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate (PubChem CID 58409251) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
PubChem CID58409251
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Nameethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
SMILESCCOC(=O)Cc1cc2c(cc1N)C(Nc1ccc(F)cc1)CC2
InChIInChI=1S/C19H21FN2O2/c1-2-24-19(23)10-13-9-12-3-8-18(16(12)11-17(13)21)22-15-6-4-14(20)5-7-15/h4-7,9,11,18,22H,2-3,8,10,21H2,1H3
InChIKeyMOPMPQWONLKGIE-UHFFFAOYSA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The IUPAC name of ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate (CID 58409251) is ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate.
What is the SMILES notation for ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The canonical SMILES for ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate is CCOC(=O)Cc1cc2c(cc1N)C(Nc1ccc(F)cc1)CC2.
What is the InChIKey of ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The InChIKey is MOPMPQWONLKGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-2-24-19(23)10-13-9-12-3-8-18(16(12)11-17(13)21)22-15-6-4-14(20)5-7-15/h4-7,9,11,18,22H,2-3,8,10,21H2,1H3.
What are the key properties of ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate has a molecular weight of 328.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate is sourced from PubChem (CID 58409251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).