5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C26H35N3 — CID 151443430

About 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 151443430) has the molecular formula C26H35N3 and a molecular weight of 389.59 g/mol. Its IUPAC name is 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 151443430
• Molecular Formula: C26H35N3
• Molecular Weight: 389.59 g/mol
• Exact Mass: 389.28
• IUPAC Name: 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: Cc1ccc2c(c1)c1c(n2CC(CCC(C)(C)C)c2ccncc2)CCN(C)C1
• InChI: InChI=1S/C26H35N3/c1-19-6-7-24-22(16-19)23-18-28(5)15-11-25(23)29(24)17-21(8-12-26(2,3)4)20-9-13-27-14-10-20/h6-7,9-10,13-14,16,21H,8,11-12,15,17-18H2,1-5H3
• InChIKey: PEZQKCJLKBGUMJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 151443430) is 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2CC(CCC(C)(C)C)c2ccncc2)CCN(C)C1.

What is the InChIKey of 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is PEZQKCJLKBGUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3/c1-19-6-7-24-22(16-19)23-18-28(5)15-11-25(23)29(24)17-21(8-12-26(2,3)4)20-9-13-27-14-10-20/h6-7,9-10,13-14,16,21H,8,11-12,15,17-18H2,1-5H3.

What are the key properties of 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 389.59 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 151443430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).