1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene

C25H34Cl2N2 — CID 143848672

About 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene

1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene (PubChem CID 143848672) has the molecular formula C25H34Cl2N2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene.

Molecular Properties

• Compound Name: 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene
• PubChem CID: 143848672
• Molecular Formula: C25H34Cl2N2
• Molecular Weight: 433.47 g/mol
• Exact Mass: 432.21
• IUPAC Name: 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene
• SMILES: C=CC.CC.CC.CN1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C18H16Cl2N2.C3H6.2C2H6/c1-22-10-9-12-11-5-2-3-8-15(11)21-17(12)18(22)13-6-4-7-14(19)16(13)20;1-3-2;2*1-2/h2-8,18,21H,9-10H2,1H3;3H,1H2,2H3;2*1-2H3
• InChIKey: MSQMPKQYHXTPGM-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene?

The IUPAC name of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene (CID 143848672) is 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene.

What is the SMILES notation for 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene?

The canonical SMILES for 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene is C=CC.CC.CC.CN1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene?

The InChIKey is MSQMPKQYHXTPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2.C3H6.2C2H6/c1-22-10-9-12-11-5-2-3-8-15(11)21-17(12)18(22)13-6-4-7-14(19)16(13)20;1-3-2;2*1-2/h2-8,18,21H,9-10H2,1H3;3H,1H2,2H3;2*1-2H3.

What are the key properties of 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene?

1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene has a molecular weight of 433.47 g/mol, XLogP of 8.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene is sourced from PubChem (CID 143848672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).