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

C21H18N2O2S — CID 4275636

IUPACmethyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2csc3ccccc23)N1
InChIInChI=1S/C21H18N2O2S/c1-25-21(24)17-10-14-12-6-2-4-8-16(12)22-19(14)20(23-17)15-11-26-18-9-5-3-7-13(15)18/h2-9,11,17,20,22-23H,10H2,1H3
InChIKeyCMCMYQDAQPBWMM-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.16
Rot. Bonds2

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

methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 4275636) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID4275636
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Namemethyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2csc3ccccc23)N1
InChIInChI=1S/C21H18N2O2S/c1-25-21(24)17-10-14-12-6-2-4-8-16(12)22-19(14)20(23-17)15-11-26-18-9-5-3-7-13(15)18/h2-9,11,17,20,22-23H,10H2,1H3
InChIKeyCMCMYQDAQPBWMM-UHFFFAOYSA-N
XLogP4.16
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(1-benzothiophen-3-yl)-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-(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 1-(2-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3560611
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-(2,3,4-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-(4,5-dimethoxy-2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4025572
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
methyl (1S,3S)-1-(2-chloro-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344373
methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 908480
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 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 4275636) is methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2csc3ccccc23)N1.
What is the InChIKey of methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CMCMYQDAQPBWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-25-21(24)17-10-14-12-6-2-4-8-16(12)22-19(14)20(23-17)15-11-26-18-9-5-3-7-13(15)18/h2-9,11,17,20,22-23H,10H2,1H3.
What are the key properties of methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 4275636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).