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

C19H22FN3O2 — CID 58409220

IUPACethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
SMILESCCOC(=O)Cc1c(N)cc2c(c1N)CCC2Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2/c1-2-25-18(24)10-15-16(21)9-14-13(19(15)22)7-8-17(14)23-12-5-3-11(20)4-6-12/h3-6,9,17,23H,2,7-8,10,21-22H2,1H3
InChIKeyQYOZHDQAOVFUAJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.20
Rot. Bonds5

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

ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate (PubChem CID 58409220) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
PubChem CID58409220
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Nameethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
SMILESCCOC(=O)Cc1c(N)cc2c(c1N)CCC2Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2/c1-2-25-18(24)10-15-16(21)9-14-13(19(15)22)7-8-17(14)23-12-5-3-11(20)4-6-12/h3-6,9,17,23H,2,7-8,10,21-22H2,1H3
InChIKeyQYOZHDQAOVFUAJ-UHFFFAOYSA-N
XLogP3.20
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The IUPAC name of ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate (CID 58409220) is ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate is CCOC(=O)Cc1c(N)cc2c(c1N)CCC2Nc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
The InChIKey is QYOZHDQAOVFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-2-25-18(24)10-15-16(21)9-14-13(19(15)22)7-8-17(14)23-12-5-3-11(20)4-6-12/h3-6,9,17,23H,2,7-8,10,21-22H2,1H3.
What are the key properties of ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate?
ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate has a molecular weight of 343.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-diamino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate is sourced from PubChem (CID 58409220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).