9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one

C15H16ClN3O — CID 665506

IUPAC9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCC(C)CCn1cnc2c([nH]c3cccc(Cl)c32)c1=O
InChIInChI=1S/C15H16ClN3O/c1-9(2)6-7-19-8-17-13-12-10(16)4-3-5-11(12)18-14(13)15(19)20/h3-5,8-9,18H,6-7H2,1-2H3
InChIKeyXHECOMZJEPGRGE-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.58
Rot. Bonds3

About 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one

9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 665506) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID665506
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCC(C)CCn1cnc2c([nH]c3cccc(Cl)c32)c1=O
InChIInChI=1S/C15H16ClN3O/c1-9(2)6-7-19-8-17-13-12-10(16)4-3-5-11(12)18-14(13)15(19)20/h3-5,8-9,18H,6-7H2,1-2H3
InChIKeyXHECOMZJEPGRGE-UHFFFAOYSA-N
XLogP3.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one (CID 665506) is 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one is CC(C)CCn1cnc2c([nH]c3cccc(Cl)c32)c1=O.
What is the InChIKey of 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is XHECOMZJEPGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-9(2)6-7-19-8-17-13-12-10(16)4-3-5-11(12)18-14(13)15(19)20/h3-5,8-9,18H,6-7H2,1-2H3.
What are the key properties of 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one?
9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 289.77 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 665506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).