ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C24H28ClN3O4 — CID 66791894

IUPACethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)C1c1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C24H28ClN3O4/c1-3-32-24(30)28-11-9-18-19-14-17(25)7-8-20(19)27-21(18)22(28)15-5-4-6-16(13-15)23(29)26-10-12-31-2/h4-6,8,13-14,17,22,27H,3,7,9-12H2,1-2H3,(H,26,29)
InChIKeyMWSUMSPTKQZEOT-UHFFFAOYSA-N
MW457.96 g/mol
LogP2.07
Rot. Bonds6

About ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 66791894) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID66791894
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Nameethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)C1c1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C24H28ClN3O4/c1-3-32-24(30)28-11-9-18-19-14-17(25)7-8-20(19)27-21(18)22(28)15-5-4-6-16(13-15)23(29)26-10-12-31-2/h4-6,8,13-14,17,22,27H,3,7,9-12H2,1-2H3,(H,26,29)
InChIKeyMWSUMSPTKQZEOT-UHFFFAOYSA-N
XLogP2.07
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[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

ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143111264
(4-methylphenyl) (1S)-6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88995039
(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88993873
(4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88994949
(4-fluorophenyl) 1-[4-[2-(4-amino-3-methyl-2H-pyridin-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 88994269
ethyl 4-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052641
1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 59597082
2-ethyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 110765503
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 59421546
N-(2-methoxyethyl)-2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 42669684
1-N-(2-methoxyethyl)-3-N-[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052499

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 66791894) is ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)C1c1cccc(C(=O)NCCOC)c1.
What is the InChIKey of ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is MWSUMSPTKQZEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-3-32-24(30)28-11-9-18-19-14-17(25)7-8-20(19)27-21(18)22(28)15-5-4-6-16(13-15)23(29)26-10-12-31-2/h4-6,8,13-14,17,22,27H,3,7,9-12H2,1-2H3,(H,26,29).
What are the key properties of ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 457.96 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 66791894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).