methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C15H15N3O2 — CID 10084434

IUPACmethyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)N1CCc2c([nH]c3ccccc23)C1CC#N
InChIInChI=1S/C15H15N3O2/c1-20-15(19)18-9-7-11-10-4-2-3-5-12(10)17-14(11)13(18)6-8-16/h2-5,13,17H,6-7,9H2,1H3
InChIKeyNGFOXMFPFILCSL-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.75
Rot. Bonds1

About methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 10084434) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID10084434
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namemethyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)N1CCc2c([nH]c3ccccc23)C1CC#N
InChIInChI=1S/C15H15N3O2/c1-20-15(19)18-9-7-11-10-4-2-3-5-12(10)17-14(11)13(18)6-8-16/h2-5,13,17H,6-7,9H2,1H3
InChIKeyNGFOXMFPFILCSL-UHFFFAOYSA-N
XLogP2.75
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
methyl 1-tert-butylperoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 14910882
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide
CID 3868636
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
ethyl 1-(2-phenylethynyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 132523369
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 10084434) is methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COC(=O)N1CCc2c([nH]c3ccccc23)C1CC#N.
What is the InChIKey of methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NGFOXMFPFILCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-20-15(19)18-9-7-11-10-4-2-3-5-12(10)17-14(11)13(18)6-8-16/h2-5,13,17H,6-7,9H2,1H3.
What are the key properties of methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 10084434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).