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

C19H21FN2O2 — CID 58409210

IUPACethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1N)CCC2Nc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2/c1-2-24-18(23)11-12-3-8-15-16(19(12)21)9-10-17(15)22-14-6-4-13(20)5-7-14/h3-8,17,22H,2,9-11,21H2,1H3
InChIKeyXXFZKFFNHPSBAI-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.61
Rot. Bonds5

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

ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate (PubChem CID 58409210) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
PubChem CID58409210
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Nameethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1N)CCC2Nc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2/c1-2-24-18(23)11-12-3-8-15-16(19(12)21)9-10-17(15)22-14-6-4-13(20)5-7-14/h3-8,17,22H,2,9-11,21H2,1H3
InChIKeyXXFZKFFNHPSBAI-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-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The IUPAC name of ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate (CID 58409210) is ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate is CCOC(=O)Cc1ccc2c(c1N)CCC2Nc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The InChIKey is XXFZKFFNHPSBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-2-24-18(23)11-12-3-8-15-16(19(12)21)9-10-17(15)22-14-6-4-13(20)5-7-14/h3-8,17,22H,2,9-11,21H2,1H3.
What are the key properties of ethyl 2-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
ethyl 2-[4-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-[4-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate is sourced from PubChem (CID 58409210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).