ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate

C23H24ClN3O3 — CID 92706557

IUPACethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H24ClN3O3/c1-3-30-20(28)13-25-23(29)27-11-10-17-18-12-16(24)8-9-19(18)26-21(17)22(27)15-6-4-14(2)5-7-15/h4-9,12,22,26H,3,10-11,13H2,1-2H3,(H,25,29)/t22-/m1/s1
InChIKeySDFNPTFNUYDSHY-JOCHJYFZSA-N
MW425.92 g/mol
LogP4.35
Rot. Bonds4

About ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate

ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate (PubChem CID 92706557) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
PubChem CID92706557
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Nameethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H24ClN3O3/c1-3-30-20(28)13-25-23(29)27-11-10-17-18-12-16(24)8-9-19(18)26-21(17)22(27)15-6-4-14(2)5-7-15/h4-9,12,22,26H,3,10-11,13H2,1-2H3,(H,25,29)/t22-/m1/s1
InChIKeySDFNPTFNUYDSHY-JOCHJYFZSA-N
XLogP4.35
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(1S)-6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706550
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium
CID 140571917
N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920994
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457789
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501
(4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate
CID 159135099
ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745571
cyclopropylmethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457758
6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate (CID 92706557) is ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate?
The InChIKey is SDFNPTFNUYDSHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-3-30-20(28)13-25-23(29)27-11-10-17-18-12-16(24)8-9-19(18)26-21(17)22(27)15-6-4-14(2)5-7-15/h4-9,12,22,26H,3,10-11,13H2,1-2H3,(H,25,29)/t22-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate?
ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate has a molecular weight of 425.92 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate is sourced from PubChem (CID 92706557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).