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

C24H27NO3 — CID 90111096

IUPACethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(C3=CC(O)CC3)cc3c2CCC3)cc1
InChIInChI=1S/C24H27NO3/c1-2-28-24(27)12-16-6-9-20(10-7-16)25-23-15-19(17-8-11-21(26)14-17)13-18-4-3-5-22(18)23/h6-7,9-10,13-15,21,25-26H,2-5,8,11-12H2,1H3
InChIKeyFXQQSFVOJKMIQD-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.56
Rot. Bonds6

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

ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate (PubChem CID 90111096) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
PubChem CID90111096
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Nameethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2cc(C3=CC(O)CC3)cc3c2CCC3)cc1
InChIInChI=1S/C24H27NO3/c1-2-28-24(27)12-16-6-9-20(10-7-16)25-23-15-19(17-8-11-21(26)14-17)13-18-4-3-5-22(18)23/h6-7,9-10,13-15,21,25-26H,2-5,8,11-12H2,1H3
InChIKeyFXQQSFVOJKMIQD-UHFFFAOYSA-N
XLogP4.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate (CID 90111096) is ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2cc(C3=CC(O)CC3)cc3c2CCC3)cc1.
What is the InChIKey of ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
The InChIKey is FXQQSFVOJKMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-28-24(27)12-16-6-9-20(10-7-16)25-23-15-19(17-8-11-21(26)14-17)13-18-4-3-5-22(18)23/h6-7,9-10,13-15,21,25-26H,2-5,8,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate?
ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate has a molecular weight of 377.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[6-(3-hydroxycyclopenten-1-yl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 90111096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).