4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one

C15H17Cl2N3O — CID 45029055

IUPAC4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(CN)C(C)(C)NC2=O
InChIInChI=1S/C15H17Cl2N3O/c1-15(2)8(6-18)10-7-4-5-9(16)11(17)12(7)20(3)13(10)14(21)19-15/h4-5,8H,6,18H2,1-3H3,(H,19,21)
InChIKeySYNZAUSUEYTBPO-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.05
Rot. Bonds1

About 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one

4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one (PubChem CID 45029055) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one
PubChem CID45029055
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(CN)C(C)(C)NC2=O
InChIInChI=1S/C15H17Cl2N3O/c1-15(2)8(6-18)10-7-4-5-9(16)11(17)12(7)20(3)13(10)14(21)19-15/h4-5,8H,6,18H2,1-3H3,(H,19,21)
InChIKeySYNZAUSUEYTBPO-UHFFFAOYSA-N
XLogP3.05
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one?
The IUPAC name of 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one (CID 45029055) is 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one is Cn1c2c(c3ccc(Cl)c(Cl)c31)C(CN)C(C)(C)NC2=O.
What is the InChIKey of 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one?
The InChIKey is SYNZAUSUEYTBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-15(2)8(6-18)10-7-4-5-9(16)11(17)12(7)20(3)13(10)14(21)19-15/h4-5,8H,6,18H2,1-3H3,(H,19,21).
What are the key properties of 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one?
4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one has a molecular weight of 326.23 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-7,8-dichloro-3,3,9-trimethyl-2,4-dihydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 45029055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).