5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

C11H8Cl2N2O — CID 665194

IUPAC5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C11H8Cl2N2O/c12-6-1-2-7(13)10-8(6)5-3-4-14-11(16)9(5)15-10/h1-2,15H,3-4H2,(H,14,16)
InChIKeyVJUGVVOGVWAGRV-UHFFFAOYSA-N
MW255.10 g/mol
LogP2.76
Rot. Bonds

About 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (PubChem CID 665194) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
PubChem CID665194
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C11H8Cl2N2O/c12-6-1-2-7(13)10-8(6)5-3-4-14-11(16)9(5)15-10/h1-2,15H,3-4H2,(H,14,16)
InChIKeyVJUGVVOGVWAGRV-UHFFFAOYSA-N
XLogP2.76
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (CID 665194) is 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is O=C1NCCc2c1[nH]c1c(Cl)ccc(Cl)c21.
What is the InChIKey of 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The InChIKey is VJUGVVOGVWAGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c12-6-1-2-7(13)10-8(6)5-3-4-14-11(16)9(5)15-10/h1-2,15H,3-4H2,(H,14,16).
What are the key properties of 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one has a molecular weight of 255.10 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 665194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).