ethyl 1-tritylindazole-5-carboxylate

C29H24N2O2 — CID 141079156

IUPACethyl 1-tritylindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H24N2O2/c1-2-33-28(32)22-18-19-27-23(20-22)21-30-31(27)29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,2H2,1H3
InChIKeyMNGDMBRARLVNDD-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.05
Rot. Bonds6

About ethyl 1-tritylindazole-5-carboxylate

ethyl 1-tritylindazole-5-carboxylate (PubChem CID 141079156) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 1-tritylindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-tritylindazole-5-carboxylate
PubChem CID141079156
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Nameethyl 1-tritylindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H24N2O2/c1-2-33-28(32)22-18-19-27-23(20-22)21-30-31(27)29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,2H2,1H3
InChIKeyMNGDMBRARLVNDD-UHFFFAOYSA-N
XLogP6.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 1-tritylindazole-5-carboxylate
CID 141058528
methyl 1-tritylindazole-6-carboxylate
CID 172754699
2-(5-ethoxycarbonylindazol-1-yl)acetic acid
CID 18388152
ethyl 1-(4-aminobutyl)indazole-5-carboxylate
CID 10659083
ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
CID 19084979
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 3-(2-methyl-4-pyridinyl)-1-trityl-2,3-dihydroindazole-5-carboxylate
CID 122429821
ethyl 1-[2-(5-oxo-3H-imidazo[1,2-a]pyrimidin-7-yl)ethyl]indazole-5-carboxylate
CID 70155485
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tritylindazole-5-carboxylate?
The IUPAC name of ethyl 1-tritylindazole-5-carboxylate (CID 141079156) is ethyl 1-tritylindazole-5-carboxylate.
What is the SMILES notation for ethyl 1-tritylindazole-5-carboxylate?
The canonical SMILES for ethyl 1-tritylindazole-5-carboxylate is CCOC(=O)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of ethyl 1-tritylindazole-5-carboxylate?
The InChIKey is MNGDMBRARLVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-2-33-28(32)22-18-19-27-23(20-22)21-30-31(27)29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21H,2H2,1H3.
What are the key properties of ethyl 1-tritylindazole-5-carboxylate?
ethyl 1-tritylindazole-5-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tritylindazole-5-carboxylate is sourced from PubChem (CID 141079156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).