methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate

C19H14ClN3O2 — CID 87827390

IUPACmethyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(Cl)c3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C19H14ClN3O2/c1-23-14-6-4-3-5-13(14)15-16(20)21-17(22-18(15)23)11-7-9-12(10-8-11)19(24)25-2/h3-10H,1-2H3
InChIKeyJARHVTZPEXQPJA-UHFFFAOYSA-N
MW351.79 g/mol
LogP4.23
Rot. Bonds2

About methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate

methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate (PubChem CID 87827390) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate
PubChem CID87827390
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Namemethyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(Cl)c3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C19H14ClN3O2/c1-23-14-6-4-3-5-13(14)15-16(20)21-17(22-18(15)23)11-7-9-12(10-8-11)19(24)25-2/h3-10H,1-2H3
InChIKeyJARHVTZPEXQPJA-UHFFFAOYSA-N
XLogP4.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate 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 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate?
The IUPAC name of methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate (CID 87827390) is methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate is COC(=O)c1ccc(-c2nc(Cl)c3c4ccccc4n(C)c3n2)cc1.
What is the InChIKey of methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate?
The InChIKey is JARHVTZPEXQPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c1-23-14-6-4-3-5-13(14)15-16(20)21-17(22-18(15)23)11-7-9-12(10-8-11)19(24)25-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate?
methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate has a molecular weight of 351.79 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate is sourced from PubChem (CID 87827390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).