methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate

C20H15N3O5 — CID 15941871

IUPACmethyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)c(=O)c2c3ccccc3n(C)c12
InChIInChI=1S/C20H15N3O5/c1-21-16-9-4-3-8-14(16)17-18(21)15(20(25)28-2)11-22(19(17)24)12-6-5-7-13(10-12)23(26)27/h3-11H,1-2H3
InChIKeyPTQWBWNUTUDTQB-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.18
Rot. Bonds3

About methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate

methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate (PubChem CID 15941871) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate
PubChem CID15941871
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Namemethyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)c(=O)c2c3ccccc3n(C)c12
InChIInChI=1S/C20H15N3O5/c1-21-16-9-4-3-8-14(16)17-18(21)15(20(25)28-2)11-22(19(17)24)12-6-5-7-13(10-12)23(26)27/h3-11H,1-2H3
InChIKeyPTQWBWNUTUDTQB-UHFFFAOYSA-N
XLogP3.18
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496070
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 46253954
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate
CID 1314031
5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 755493
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate (CID 15941871) is methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate is COC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)c(=O)c2c3ccccc3n(C)c12.
What is the InChIKey of methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate?
The InChIKey is PTQWBWNUTUDTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-21-16-9-4-3-8-14(16)17-18(21)15(20(25)28-2)11-22(19(17)24)12-6-5-7-13(10-12)23(26)27/h3-11H,1-2H3.
What are the key properties of methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate?
methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(3-nitrophenyl)-1-oxopyrido[4,3-b]indole-4-carboxylate is sourced from PubChem (CID 15941871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).