methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate

C23H16N2O2 — CID 141294552

IUPACmethyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate
SMILESCOC(=O)n1nc(-c2ccccc2)c2c3cc4ccccc4cc3ccc21
InChIInChI=1S/C23H16N2O2/c1-27-23(26)25-20-12-11-18-13-16-9-5-6-10-17(16)14-19(18)21(20)22(24-25)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyMDFAAAKTQOUVDI-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.62
Rot. Bonds1

About methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate

methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate (PubChem CID 141294552) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate
PubChem CID141294552
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Namemethyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate
SMILESCOC(=O)n1nc(-c2ccccc2)c2c3cc4ccccc4cc3ccc21
InChIInChI=1S/C23H16N2O2/c1-27-23(26)25-20-12-11-18-13-16-9-5-6-10-17(16)14-19(18)21(20)22(24-25)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyMDFAAAKTQOUVDI-UHFFFAOYSA-N
XLogP5.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate?
The IUPAC name of methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate (CID 141294552) is methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate.
What is the SMILES notation for methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate?
The canonical SMILES for methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate is COC(=O)n1nc(-c2ccccc2)c2c3cc4ccccc4cc3ccc21.
What is the InChIKey of methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate?
The InChIKey is MDFAAAKTQOUVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-27-23(26)25-20-12-11-18-13-16-9-5-6-10-17(16)14-19(18)21(20)22(24-25)15-7-3-2-4-8-15/h2-14H,1H3.
What are the key properties of methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate?
methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenylnaphtho[2,3-e]indazole-3-carboxylate is sourced from PubChem (CID 141294552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).