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

C29H32N4O3 — CID 66716183

IUPAC2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate
SMILESCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1OCCOC(=O)c1ccccc1
InChIInChI=1S/C29H32N4O3/c1-21-9-10-22(16-28(21)35-14-15-36-29(34)23-6-3-2-4-7-23)19-33-13-5-8-26(20-33)31-25-11-12-27-24(17-25)18-30-32-27/h2-4,6-7,9-12,16-18,26,31H,5,8,13-15,19-20H2,1H3,(H,30,32)
InChIKeyVHWOFNDURJPLMZ-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.18
Rot. Bonds9

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

2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate (PubChem CID 66716183) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate
PubChem CID66716183
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate
SMILESCc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1OCCOC(=O)c1ccccc1
InChIInChI=1S/C29H32N4O3/c1-21-9-10-22(16-28(21)35-14-15-36-29(34)23-6-3-2-4-7-23)19-33-13-5-8-26(20-33)31-25-11-12-27-24(17-25)18-30-32-27/h2-4,6-7,9-12,16-18,26,31H,5,8,13-15,19-20H2,1H3,(H,30,32)
InChIKeyVHWOFNDURJPLMZ-UHFFFAOYSA-N
XLogP5.18
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate?
The IUPAC name of 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate (CID 66716183) is 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate.
What is the SMILES notation for 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate?
The canonical SMILES for 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate is Cc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1OCCOC(=O)c1ccccc1.
What is the InChIKey of 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate?
The InChIKey is VHWOFNDURJPLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-21-9-10-22(16-28(21)35-14-15-36-29(34)23-6-3-2-4-7-23)19-33-13-5-8-26(20-33)31-25-11-12-27-24(17-25)18-30-32-27/h2-4,6-7,9-12,16-18,26,31H,5,8,13-15,19-20H2,1H3,(H,30,32).
What are the key properties of 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate?
2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate has a molecular weight of 484.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate is sourced from PubChem (CID 66716183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).