methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C18H20N4O2 — CID 908480

IUPACmethyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cn(C)nc2C)N1
InChIInChI=1S/C18H20N4O2/c1-10-13(9-22(2)21-10)17-16-12(8-15(20-17)18(23)24-3)11-6-4-5-7-14(11)19-16/h4-7,9,15,17,19-20H,8H2,1-3H3/t15-,17+/m1/s1
InChIKeyWRTBKTHQPYAHQP-WBVHZDCISA-N
MW324.38 g/mol
LogP1.99
Rot. Bonds2

About methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 908480) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID908480
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namemethyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cn(C)nc2C)N1
InChIInChI=1S/C18H20N4O2/c1-10-13(9-22(2)21-10)17-16-12(8-15(20-17)18(23)24-3)11-6-4-5-7-14(11)19-16/h4-7,9,15,17,19-20H,8H2,1-3H3/t15-,17+/m1/s1
InChIKeyWRTBKTHQPYAHQP-WBVHZDCISA-N
XLogP1.99
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11645511
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
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-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl (1S,3S)-1-(2-chloro-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344373
methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4275636
methyl (1S,3S)-1-(2,3,4-trifluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074674
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl 1-(2-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3560611
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 908480) is methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cn(C)nc2C)N1.
What is the InChIKey of methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WRTBKTHQPYAHQP-WBVHZDCISA-N. The full InChI is InChI=1S/C18H20N4O2/c1-10-13(9-22(2)21-10)17-16-12(8-15(20-17)18(23)24-3)11-6-4-5-7-14(11)19-16/h4-7,9,15,17,19-20H,8H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 908480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).