4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole

C11H8ClN3O — CID 5399944

IUPAC4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(Cl)ncnc3c2c1
InChIInChI=1S/C11H8ClN3O/c1-16-6-2-3-8-7(4-6)9-10(15-8)11(12)14-5-13-9/h2-5,15H,1H3
InChIKeyGFJIJJZNYCWNGS-UHFFFAOYSA-N
MW233.66 g/mol
LogP2.77
Rot. Bonds1

About 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole

4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole (PubChem CID 5399944) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole
PubChem CID5399944
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole
SMILESCOc1ccc2[nH]c3c(Cl)ncnc3c2c1
InChIInChI=1S/C11H8ClN3O/c1-16-6-2-3-8-7(4-6)9-10(15-8)11(12)14-5-13-9/h2-5,15H,1H3
InChIKeyGFJIJJZNYCWNGS-UHFFFAOYSA-N
XLogP2.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole (CID 5399944) is 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole is COc1ccc2[nH]c3c(Cl)ncnc3c2c1.
What is the InChIKey of 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is GFJIJJZNYCWNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-16-6-2-3-8-7(4-6)9-10(15-8)11(12)14-5-13-9/h2-5,15H,1H3.
What are the key properties of 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole?
4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 233.66 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 5399944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).