(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane

C23H29Cl2N5O2 — CID 169197211

About (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane

(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane (PubChem CID 169197211) has the molecular formula C23H29Cl2N5O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane.

Molecular Properties

• Compound Name: (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane
• PubChem CID: 169197211
• Molecular Formula: C23H29Cl2N5O2
• Molecular Weight: 478.42 g/mol
• Exact Mass: 477.17
• IUPAC Name: (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane
• SMILES: CC.CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1nccc(OCCN(C)C)n1
• InChI: InChI=1S/C21H23Cl2N5O2.C2H6/c1-12-17-13-4-5-14(22)18(23)19(13)25-15(17)7-9-28(12)21(29)20-24-8-6-16(26-20)30-11-10-27(2)3;1-2/h4-6,8,12,25H,7,9-11H2,1-3H3;1-2H3
• InChIKey: OXKLKFYYPRUIND-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane?

The IUPAC name of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane (CID 169197211) is (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane.

What is the SMILES notation for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane?

The canonical SMILES for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane is CC.CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1nccc(OCCN(C)C)n1.

What is the InChIKey of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane?

The InChIKey is OXKLKFYYPRUIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2.C2H6/c1-12-17-13-4-5-14(22)18(23)19(13)25-15(17)7-9-28(12)21(29)20-24-8-6-16(26-20)30-11-10-27(2)3;1-2/h4-6,8,12,25H,7,9-11H2,1-3H3;1-2H3.

What are the key properties of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane?

(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane has a molecular weight of 478.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane is sourced from PubChem (CID 169197211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).