methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C21H20N2O4 — CID 38497321

IUPACmethyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(C)cc1O)CC3
InChIInChI=1S/C21H20N2O4/c1-12-3-5-14(19(24)9-12)20(25)23-8-7-18-16(11-23)15-10-13(21(26)27-2)4-6-17(15)22-18/h3-6,9-10,22,24H,7-8,11H2,1-2H3
InChIKeyZPORCTLCJBVKHC-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.17
Rot. Bonds2

About methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 38497321) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID38497321
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(C)cc1O)CC3
InChIInChI=1S/C21H20N2O4/c1-12-3-5-14(19(24)9-12)20(25)23-8-7-18-16(11-23)15-10-13(21(26)27-2)4-6-17(15)22-18/h3-6,9-10,22,24H,7-8,11H2,1-2H3
InChIKeyZPORCTLCJBVKHC-UHFFFAOYSA-N
XLogP3.17
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32759505
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
methyl 2-(6-oxo-1H-pyridazine-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756299
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30857791
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86974503
methyl 2-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757825

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 38497321) is methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(C)cc1O)CC3.
What is the InChIKey of methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is ZPORCTLCJBVKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-3-5-14(19(24)9-12)20(25)23-8-7-18-16(11-23)15-10-13(21(26)27-2)4-6-17(15)22-18/h3-6,9-10,22,24H,7-8,11H2,1-2H3.
What are the key properties of methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 38497321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).