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

C16H17ClN2O3 — CID 118884654

IUPACmethyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCl
InChIInChI=1S/C16H17ClN2O3/c1-9-15-11(10-5-3-4-6-12(10)18-15)7-13(16(21)22-2)19(9)14(20)8-17/h3-6,9,13,18H,7-8H2,1-2H3
InChIKeyLYVQPNXRXJINGT-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.39
Rot. Bonds2

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

methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 118884654) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID118884654
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCl
InChIInChI=1S/C16H17ClN2O3/c1-9-15-11(10-5-3-4-6-12(10)18-15)7-13(16(21)22-2)19(9)14(20)8-17/h3-6,9,13,18H,7-8H2,1-2H3
InChIKeyLYVQPNXRXJINGT-UHFFFAOYSA-N
XLogP2.39
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-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,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 162461504
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (1R,3R)-1-(2-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46193239
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (3S)-2-(2-chloroacetyl)-1-(1H-imidazol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 25153595
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
methyl (1S,3S)-2-(2-chloroacetyl)-1-(2,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940692
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 118884654) is methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCl.
What is the InChIKey of methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LYVQPNXRXJINGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-9-15-11(10-5-3-4-6-12(10)18-15)7-13(16(21)22-2)19(9)14(20)8-17/h3-6,9,13,18H,7-8H2,1-2H3.
What are the key properties of methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 118884654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).