ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate

C25H23ClFNO2 — CID 90112555

IUPACethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(-c3ccc(F)c(Cl)c3)cc3c2CCC3)cc1
InChIInChI=1S/C25H23ClFNO2/c1-2-30-25(29)12-16-6-9-20(10-7-16)28-24-15-19(13-18-4-3-5-21(18)24)17-8-11-23(27)22(26)14-17/h6-11,13-15,28H,2-5,12H2,1H3
InChIKeyKSFLCYOBQDCYOQ-UHFFFAOYSA-N
MW423.92 g/mol
LogP6.48
Rot. Bonds6

About ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate

ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate (PubChem CID 90112555) has the molecular formula C25H23ClFNO2 and a molecular weight of 423.92 g/mol. Its IUPAC name is ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
PubChem CID90112555
Molecular FormulaC25H23ClFNO2
Molecular Weight423.92 g/mol
Exact Mass423.14
IUPAC Nameethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(-c3ccc(F)c(Cl)c3)cc3c2CCC3)cc1
InChIInChI=1S/C25H23ClFNO2/c1-2-30-25(29)12-16-6-9-20(10-7-16)28-24-15-19(13-18-4-3-5-21(18)24)17-8-11-23(27)22(26)14-17/h6-11,13-15,28H,2-5,12H2,1H3
InChIKeyKSFLCYOBQDCYOQ-UHFFFAOYSA-N
XLogP6.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate (CID 90112555) is ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2cc(-c3ccc(F)c(Cl)c3)cc3c2CCC3)cc1.
What is the InChIKey of ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The InChIKey is KSFLCYOBQDCYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO2/c1-2-30-25(29)12-16-6-9-20(10-7-16)28-24-15-19(13-18-4-3-5-21(18)24)17-8-11-23(27)22(26)14-17/h6-11,13-15,28H,2-5,12H2,1H3.
What are the key properties of ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate has a molecular weight of 423.92 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[6-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 90112555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).