ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate

C17H22N2O4 — CID 19084979

IUPACethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(cnn2CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-5-22-16(21)12-6-7-14-13(10-12)11-18-19(14)9-8-15(20)23-17(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyNWPIVHXZBSMYCI-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.94
Rot. Bonds5

About ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate

ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate (PubChem CID 19084979) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
PubChem CID19084979
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(cnn2CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-5-22-16(21)12-6-7-14-13(10-12)11-18-19(14)9-8-15(20)23-17(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyNWPIVHXZBSMYCI-UHFFFAOYSA-N
XLogP2.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate?
The IUPAC name of ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate (CID 19084979) is ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate is CCOC(=O)c1ccc2c(cnn2CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate?
The InChIKey is NWPIVHXZBSMYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-22-16(21)12-6-7-14-13(10-12)11-18-19(14)9-8-15(20)23-17(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate?
ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate is sourced from PubChem (CID 19084979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).