ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C28H28N2O2 — CID 42598089

IUPACethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1Cc1ccccc1
InChIInChI=1S/C28H28N2O2/c1-3-32-28(31)25-17-23-22-11-7-8-12-24(22)29-26(23)27(21-15-13-19(2)14-16-21)30(25)18-20-9-5-4-6-10-20/h4-16,25,27,29H,3,17-18H2,1-2H3/t25-,27-/m0/s1
InChIKeyUTXSKPPXCNPBJY-BDYUSTAISA-N
MW424.54 g/mol
LogP5.56
Rot. Bonds5

About ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 42598089) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID42598089
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Nameethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1Cc1ccccc1
InChIInChI=1S/C28H28N2O2/c1-3-32-28(31)25-17-23-22-11-7-8-12-24(22)29-26(23)27(21-15-13-19(2)14-16-21)30(25)18-20-9-5-4-6-10-20/h4-16,25,27,29H,3,17-18H2,1-2H3/t25-,27-/m0/s1
InChIKeyUTXSKPPXCNPBJY-BDYUSTAISA-N
XLogP5.56
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-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

diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate
CID 10299655
ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 4838503
(3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 143848689
(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 15674755
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 15384909
ethyl (1S,3S)-1-(4-ethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 46704134
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
CID 23253368
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,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid
CID 101432406

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 42598089) is ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)cc2)N1Cc1ccccc1.
What is the InChIKey of ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UTXSKPPXCNPBJY-BDYUSTAISA-N. The full InChI is InChI=1S/C28H28N2O2/c1-3-32-28(31)25-17-23-22-11-7-8-12-24(22)29-26(23)27(21-15-13-19(2)14-16-21)30(25)18-20-9-5-4-6-10-20/h4-16,25,27,29H,3,17-18H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 42598089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).