ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate

C27H26N2O4 — CID 77389381

IUPACethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(OC2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1
InChIInChI=1S/C27H26N2O4/c1-2-31-27(30)16-24(29)19-8-12-21(13-9-19)33-26-15-14-23-22(26)4-3-5-25(23)32-20-10-6-18(17-28)7-11-20/h3-13,24,26H,2,14-16,29H2,1H3
InChIKeyGSVVWHRHOUPDCT-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.37
Rot. Bonds8

About ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate

ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate (PubChem CID 77389381) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
PubChem CID77389381
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Nameethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(OC2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1
InChIInChI=1S/C27H26N2O4/c1-2-31-27(30)16-24(29)19-8-12-21(13-9-19)33-26-15-14-23-22(26)4-3-5-25(23)32-20-10-6-18(17-28)7-11-20/h3-13,24,26H,2,14-16,29H2,1H3
InChIKeyGSVVWHRHOUPDCT-UHFFFAOYSA-N
XLogP5.37
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate (CID 77389381) is ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate is CCOC(=O)CC(N)c1ccc(OC2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1.
What is the InChIKey of ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
The InChIKey is GSVVWHRHOUPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-2-31-27(30)16-24(29)19-8-12-21(13-9-19)33-26-15-14-23-22(26)4-3-5-25(23)32-20-10-6-18(17-28)7-11-20/h3-13,24,26H,2,14-16,29H2,1H3.
What are the key properties of ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate has a molecular weight of 442.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 77389381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).