4-chloro-5-methylpyrimido[5,4-b]indole

C11H8ClN3 — CID 18184403

IUPAC4-chloro-5-methylpyrimido[5,4-b]indole
SMILESCn1c2ccccc2c2ncnc(Cl)c21
InChIInChI=1S/C11H8ClN3/c1-15-8-5-3-2-4-7(8)9-10(15)11(12)14-6-13-9/h2-6H,1H3
InChIKeySXPRAZDMASJQLG-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.77
Rot. Bonds

About 4-chloro-5-methylpyrimido[5,4-b]indole

4-chloro-5-methylpyrimido[5,4-b]indole (PubChem CID 18184403) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 4-chloro-5-methylpyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-chloro-5-methylpyrimido[5,4-b]indole
PubChem CID18184403
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name4-chloro-5-methylpyrimido[5,4-b]indole
SMILESCn1c2ccccc2c2ncnc(Cl)c21
InChIInChI=1S/C11H8ClN3/c1-15-8-5-3-2-4-7(8)9-10(15)11(12)14-6-13-9/h2-6H,1H3
InChIKeySXPRAZDMASJQLG-UHFFFAOYSA-N
XLogP2.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methylpyrimido[5,4-b]indole?
The IUPAC name of 4-chloro-5-methylpyrimido[5,4-b]indole (CID 18184403) is 4-chloro-5-methylpyrimido[5,4-b]indole.
What is the SMILES notation for 4-chloro-5-methylpyrimido[5,4-b]indole?
The canonical SMILES for 4-chloro-5-methylpyrimido[5,4-b]indole is Cn1c2ccccc2c2ncnc(Cl)c21.
What is the InChIKey of 4-chloro-5-methylpyrimido[5,4-b]indole?
The InChIKey is SXPRAZDMASJQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c1-15-8-5-3-2-4-7(8)9-10(15)11(12)14-6-13-9/h2-6H,1H3.
What are the key properties of 4-chloro-5-methylpyrimido[5,4-b]indole?
4-chloro-5-methylpyrimido[5,4-b]indole has a molecular weight of 217.66 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methylpyrimido[5,4-b]indole is sourced from PubChem (CID 18184403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).