methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate

C21H19N3O4 — CID 58768502

IUPACmethyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)NCC4=O)cc1
InChIInChI=1S/C21H19N3O4/c1-11-18-15-9-13(5-8-16(15)24-19(18)17(25)10-22-11)20(26)23-14-6-3-12(4-7-14)21(27)28-2/h3-9,11,22,24H,10H2,1-2H3,(H,23,26)
InChIKeyUTIAEQITOPIFFY-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate

methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate (PubChem CID 58768502) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate
PubChem CID58768502
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)NCC4=O)cc1
InChIInChI=1S/C21H19N3O4/c1-11-18-15-9-13(5-8-16(15)24-19(18)17(25)10-22-11)20(26)23-14-6-3-12(4-7-14)21(27)28-2/h3-9,11,22,24H,10H2,1-2H3,(H,23,26)
InChIKeyUTIAEQITOPIFFY-UHFFFAOYSA-N
XLogP3.05
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate (CID 58768502) is methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)NCC4=O)cc1.
What is the InChIKey of methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate?
The InChIKey is UTIAEQITOPIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-11-18-15-9-13(5-8-16(15)24-19(18)17(25)10-22-11)20(26)23-14-6-3-12(4-7-14)21(27)28-2/h3-9,11,22,24H,10H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate?
methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrido[4,3-b]indole-8-carbonyl)amino]benzoate is sourced from PubChem (CID 58768502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).