3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one

C12H9Cl2N3O — CID 45029056

IUPAC3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
SMILESCn1c2c(Cl)c(Cl)ccc2c2cc(N)[nH]c(=O)c21
InChIInChI=1S/C12H9Cl2N3O/c1-17-10-5(2-3-7(13)9(10)14)6-4-8(15)16-12(18)11(6)17/h2-4H,1H3,(H3,15,16,18)
InChIKeyAAVMCPKTMJVDBG-UHFFFAOYSA-N
MW282.13 g/mol
LogP2.91
Rot. Bonds

About 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one

3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one (PubChem CID 45029056) has the molecular formula C12H9Cl2N3O and a molecular weight of 282.13 g/mol. Its IUPAC name is 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
PubChem CID45029056
Molecular FormulaC12H9Cl2N3O
Molecular Weight282.13 g/mol
Exact Mass281.01
IUPAC Name3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one
SMILESCn1c2c(Cl)c(Cl)ccc2c2cc(N)[nH]c(=O)c21
InChIInChI=1S/C12H9Cl2N3O/c1-17-10-5(2-3-7(13)9(10)14)6-4-8(15)16-12(18)11(6)17/h2-4H,1H3,(H3,15,16,18)
InChIKeyAAVMCPKTMJVDBG-UHFFFAOYSA-N
XLogP2.91
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one (CID 45029056) is 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one is Cn1c2c(Cl)c(Cl)ccc2c2cc(N)[nH]c(=O)c21.
What is the InChIKey of 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one?
The InChIKey is AAVMCPKTMJVDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O/c1-17-10-5(2-3-7(13)9(10)14)6-4-8(15)16-12(18)11(6)17/h2-4H,1H3,(H3,15,16,18).
What are the key properties of 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one?
3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one has a molecular weight of 282.13 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7,8-dichloro-9-methyl-2H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 45029056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).