2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C22H26N2O4 — CID 143655623

IUPAC2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1.COc1cc(C)ccc1O
InChIInChI=1S/C14H16N2O2.C8H10O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13;1-6-3-4-7(9)8(5-6)10-2/h3-6,8,12,15-16H,7H2,1-2H3;3-5,9H,1-2H3
InChIKeyXZIUEETUQRDBQD-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.63
Rot. Bonds2

About 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 143655623) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID143655623
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1.COc1cc(C)ccc1O
InChIInChI=1S/C14H16N2O2.C8H10O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13;1-6-3-4-7(9)8(5-6)10-2/h3-6,8,12,15-16H,7H2,1-2H3;3-5,9H,1-2H3
InChIKeyXZIUEETUQRDBQD-UHFFFAOYSA-N
XLogP3.63
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
methyl 1-(4,5-dimethoxy-2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4025572
methyl (1S,3S)-1-(2-chloro-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344373
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
methyl 1-(2-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3560611
methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4016868
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 25171551
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 143655623) is 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1.COc1cc(C)ccc1O.
What is the InChIKey of 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XZIUEETUQRDBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C8H10O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13;1-6-3-4-7(9)8(5-6)10-2/h3-6,8,12,15-16H,7H2,1-2H3;3-5,9H,1-2H3.
What are the key properties of 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 143655623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).