1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one

C21H23Cl2IN4O — CID 169147811

About 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one

1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one (PubChem CID 169147811) has the molecular formula C21H23Cl2IN4O and a molecular weight of 545.25 g/mol. Its IUPAC name is 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one
• PubChem CID: 169147811
• Molecular Formula: C21H23Cl2IN4O
• Molecular Weight: 545.25 g/mol
• Exact Mass: 544.03
• IUPAC Name: 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one
• SMILES: C=ICCCC(=O)N1CCC2C(C1)c1c(-c3cncnc3)cc(Cl)c(Cl)c1N2C
• InChI: InChI=1S/C21H23Cl2IN4O/c1-24-6-3-4-18(29)28-7-5-17-15(11-28)19-14(13-9-25-12-26-10-13)8-16(22)20(23)21(19)27(17)2/h8-10,12,15,17H,1,3-7,11H2,2H3
• InChIKey: IGIVIAZZNWDDMO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.25
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one?

The IUPAC name of 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one (CID 169147811) is 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one.

What is the SMILES notation for 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one?

The canonical SMILES for 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one is C=ICCCC(=O)N1CCC2C(C1)c1c(-c3cncnc3)cc(Cl)c(Cl)c1N2C.

What is the InChIKey of 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one?

The InChIKey is IGIVIAZZNWDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2IN4O/c1-24-6-3-4-18(29)28-7-5-17-15(11-28)19-14(13-9-25-12-26-10-13)8-16(22)20(23)21(19)27(17)2/h8-10,12,15,17H,1,3-7,11H2,2H3.

What are the key properties of 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one?

1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one has a molecular weight of 545.25 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one is sourced from PubChem (CID 169147811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).