3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione

C17H10ClN3O3 — CID 74414239

IUPAC3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione
SMILESCOc1cccc2c1C1=NC(=O)N(c3ccc(Cl)cc3)C(=O)C1=N2
InChIInChI=1S/C17H10ClN3O3/c1-24-12-4-2-3-11-13(12)14-15(19-11)16(22)21(17(23)20-14)10-7-5-9(18)6-8-10/h2-8H,1H3
InChIKeyZLASSUOCIHEJQS-UHFFFAOYSA-N
MW339.74 g/mol
LogP3.39
Rot. Bonds2

About 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione

3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione (PubChem CID 74414239) has the molecular formula C17H10ClN3O3 and a molecular weight of 339.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione
PubChem CID74414239
Molecular FormulaC17H10ClN3O3
Molecular Weight339.74 g/mol
Exact Mass339.04
IUPAC Name3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione
SMILESCOc1cccc2c1C1=NC(=O)N(c3ccc(Cl)cc3)C(=O)C1=N2
InChIInChI=1S/C17H10ClN3O3/c1-24-12-4-2-3-11-13(12)14-15(19-11)16(22)21(17(23)20-14)10-7-5-9(18)6-8-10/h2-8H,1H3
InChIKeyZLASSUOCIHEJQS-UHFFFAOYSA-N
XLogP3.39
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione (CID 74414239) is 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione is COc1cccc2c1C1=NC(=O)N(c3ccc(Cl)cc3)C(=O)C1=N2.
What is the InChIKey of 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione?
The InChIKey is ZLASSUOCIHEJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3/c1-24-12-4-2-3-11-13(12)14-15(19-11)16(22)21(17(23)20-14)10-7-5-9(18)6-8-10/h2-8H,1H3.
What are the key properties of 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione?
3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione has a molecular weight of 339.74 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 74414239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).