ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate

C22H21N3O4 — CID 15951678

IUPACethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)c1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(28)14-5-4-6-15(9-14)24-20(26)13-7-8-17-16(10-13)18-12(2)11-23-21(27)19(18)25-17/h4-10,12,25H,3,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyLHXHLXVGEPJZDV-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.44
Rot. Bonds4

About ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate

ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate (PubChem CID 15951678) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
PubChem CID15951678
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)c1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(28)14-5-4-6-15(9-14)24-20(26)13-7-8-17-16(10-13)18-12(2)11-23-21(27)19(18)25-17/h4-10,12,25H,3,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyLHXHLXVGEPJZDV-UHFFFAOYSA-N
XLogP3.44
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate 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

4-methyl-N-(4-methylphenyl)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952933
N-(4-acetylphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 46851093
N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952932
N-(3-fluoro-4-hydroxyphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 58768545
N-(1,3-benzodioxol-5-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951673
N-[4-(3-hydroxypropylcarbamoyl)phenyl]-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952249
methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate
CID 30805049
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704037
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate (CID 15951678) is ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)c1.
What is the InChIKey of ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate?
The InChIKey is LHXHLXVGEPJZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-29-22(28)14-5-4-6-15(9-14)24-20(26)13-7-8-17-16(10-13)18-12(2)11-23-21(27)19(18)25-17/h4-10,12,25H,3,11H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate?
ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate is sourced from PubChem (CID 15951678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).