ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate

C23H28N4O3 — CID 56641701

IUPACethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C23H28N4O3/c1-2-29-23(28)16-30-21-7-3-5-17(11-21)14-27-10-4-6-20(15-27)25-19-8-9-22-18(12-19)13-24-26-22/h3,5,7-9,11-13,20,25H,2,4,6,10,14-16H2,1H3,(H,24,26)
InChIKeyYCNQEIDRNDLZLW-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.58
Rot. Bonds8

About ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate

ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate (PubChem CID 56641701) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate
PubChem CID56641701
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nameethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C23H28N4O3/c1-2-29-23(28)16-30-21-7-3-5-17(11-21)14-27-10-4-6-20(15-27)25-19-8-9-22-18(12-19)13-24-26-22/h3,5,7-9,11-13,20,25H,2,4,6,10,14-16H2,1H3,(H,24,26)
InChIKeyYCNQEIDRNDLZLW-UHFFFAOYSA-N
XLogP3.58
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate (CID 56641701) is ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate?
The InChIKey is YCNQEIDRNDLZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-29-23(28)16-30-21-7-3-5-17(11-21)14-27-10-4-6-20(15-27)25-19-8-9-22-18(12-19)13-24-26-22/h3,5,7-9,11-13,20,25H,2,4,6,10,14-16H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate?
ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate has a molecular weight of 408.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 56641701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).