methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate

C19H16N2O3 — CID 136854413

IUPACmethyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate
SMILESCOC(=O)n1nc2c(c1-c1ccc(O)cc1)CCc1ccccc1-2
InChIInChI=1S/C19H16N2O3/c1-24-19(23)21-18(13-6-9-14(22)10-7-13)16-11-8-12-4-2-3-5-15(12)17(16)20-21/h2-7,9-10,22H,8,11H2,1H3
InChIKeyRRVQVTLGRDCXAV-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.64
Rot. Bonds1

About methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate

methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate (PubChem CID 136854413) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate
PubChem CID136854413
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namemethyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate
SMILESCOC(=O)n1nc2c(c1-c1ccc(O)cc1)CCc1ccccc1-2
InChIInChI=1S/C19H16N2O3/c1-24-19(23)21-18(13-6-9-14(22)10-7-13)16-11-8-12-4-2-3-5-15(12)17(16)20-21/h2-7,9-10,22H,8,11H2,1H3
InChIKeyRRVQVTLGRDCXAV-UHFFFAOYSA-N
XLogP3.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate (CID 136854413) is methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate is COC(=O)n1nc2c(c1-c1ccc(O)cc1)CCc1ccccc1-2.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate?
The InChIKey is RRVQVTLGRDCXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-24-19(23)21-18(13-6-9-14(22)10-7-13)16-11-8-12-4-2-3-5-15(12)17(16)20-21/h2-7,9-10,22H,8,11H2,1H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate?
methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate is sourced from PubChem (CID 136854413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).