methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C21H21ClN2O3 — CID 4016868

IUPACmethyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cc(Cl)c(C)cc2OC)N1
InChIInChI=1S/C21H21ClN2O3/c1-11-8-18(26-2)14(9-15(11)22)20-19-13(10-17(24-20)21(25)27-3)12-6-4-5-7-16(12)23-19/h4-9,17,20,23-24H,10H2,1-3H3
InChIKeyFWIXXXXSSRYKFV-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.92
Rot. Bonds3

About methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 4016868) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID4016868
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Namemethyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cc(Cl)c(C)cc2OC)N1
InChIInChI=1S/C21H21ClN2O3/c1-11-8-18(26-2)14(9-15(11)22)20-19-13(10-17(24-20)21(25)27-3)12-6-4-5-7-16(12)23-19/h4-9,17,20,23-24H,10H2,1-3H3
InChIKeyFWIXXXXSSRYKFV-UHFFFAOYSA-N
XLogP3.92
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.92
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-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[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 1-(5-chloro-2-ethoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5192318
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
methyl 1-(2-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3560611
methyl 1-(2-bromo-4-fluoro-5-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344418
methyl (1S,3R)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11645511
methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3572672
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl 1-(2-chloro-6-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3445222
1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555543
methyl (1S,3S)-1-(2,3,4-trifluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074674
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 4016868) is methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cc(Cl)c(C)cc2OC)N1.
What is the InChIKey of methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FWIXXXXSSRYKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-11-8-18(26-2)14(9-15(11)22)20-19-13(10-17(24-20)21(25)27-3)12-6-4-5-7-16(12)23-19/h4-9,17,20,23-24H,10H2,1-3H3.
What are the key properties of methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 4016868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).