methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C20H14N4O6 — CID 18412208

IUPACmethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cn1
InChIInChI=1S/C20H14N4O6/c1-30-20(25)17-9-16-15-4-2-3-5-18(15)22(19(16)10-21-17)11-12-6-13(23(26)27)8-14(7-12)24(28)29/h2-10H,11H2,1H3
InChIKeyIHZDXIQPELVEOB-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.84
Rot. Bonds5

About methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412208) has the molecular formula C20H14N4O6 and a molecular weight of 406.35 g/mol. Its IUPAC name is methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412208
Molecular FormulaC20H14N4O6
Molecular Weight406.35 g/mol
Exact Mass406.09
IUPAC Namemethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cn1
InChIInChI=1S/C20H14N4O6/c1-30-20(25)17-9-16-15-4-2-3-5-18(15)22(19(16)10-21-17)11-12-6-13(23(26)27)8-14(7-12)24(28)29/h2-10H,11H2,1H3
InChIKeyIHZDXIQPELVEOB-UHFFFAOYSA-N
XLogP3.84
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412208) is methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cn1.
What is the InChIKey of methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IHZDXIQPELVEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6/c1-30-20(25)17-9-16-15-4-2-3-5-18(15)22(19(16)10-21-17)11-12-6-13(23(26)27)8-14(7-12)24(28)29/h2-10H,11H2,1H3.
What are the key properties of methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 406.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).