methyl 1-tritylindazole-6-carboxylate

C28H22N2O2 — CID 172754699

IUPACmethyl 1-tritylindazole-6-carboxylate
SMILESCOC(=O)c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C28H22N2O2/c1-32-27(31)21-17-18-22-20-29-30(26(22)19-21)28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3
InChIKeyKVYDMJUZRMOLTI-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.66
Rot. Bonds5

About methyl 1-tritylindazole-6-carboxylate

methyl 1-tritylindazole-6-carboxylate (PubChem CID 172754699) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 1-tritylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-tritylindazole-6-carboxylate
PubChem CID172754699
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Namemethyl 1-tritylindazole-6-carboxylate
SMILESCOC(=O)c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C28H22N2O2/c1-32-27(31)21-17-18-22-20-29-30(26(22)19-21)28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3
InChIKeyKVYDMJUZRMOLTI-UHFFFAOYSA-N
XLogP5.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.66
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
ethyl 1-tritylindazole-5-carboxylate
CID 141079156
6-ethenyl-1-tritylindazole
CID 165138891
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
methyl 1-chloroindazole-5-carboxylate
CID 175375288
methyl 1-(3-aminopyrazin-2-yl)indazole-6-carboxylate
CID 135217214
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 6-[tert-butyl(diphenyl)silyl]oxynaphthalene-2-carboxylate
CID 14645565
methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
CID 70401384
methyl phenazine-2-carboxylate
CID 617185
dimethyl isoquinoline-3,6-dicarboxylate
CID 155973058

Frequently Asked Questions

What is the IUPAC name of methyl 1-tritylindazole-6-carboxylate?
The IUPAC name of methyl 1-tritylindazole-6-carboxylate (CID 172754699) is methyl 1-tritylindazole-6-carboxylate.
What is the SMILES notation for methyl 1-tritylindazole-6-carboxylate?
The canonical SMILES for methyl 1-tritylindazole-6-carboxylate is COC(=O)c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of methyl 1-tritylindazole-6-carboxylate?
The InChIKey is KVYDMJUZRMOLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-32-27(31)21-17-18-22-20-29-30(26(22)19-21)28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,1H3.
What are the key properties of methyl 1-tritylindazole-6-carboxylate?
methyl 1-tritylindazole-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tritylindazole-6-carboxylate is sourced from PubChem (CID 172754699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).