3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole

C36H48N2 — CID 165399606

About 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole

3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole (PubChem CID 165399606) has the molecular formula C36H48N2 and a molecular weight of 508.79 g/mol. Its IUPAC name is 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole
• PubChem CID: 165399606
• Molecular Formula: C36H48N2
• Molecular Weight: 508.79 g/mol
• Exact Mass: 508.38
• IUPAC Name: 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole
• SMILES: C=CC(C)Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)CCC)c(C2=C(CC)NCC=C2)n3CC)c1
• InChI: InChI=1S/C36H48N2/c1-9-17-36(7,8)24-32-31-23-28(29-21-26(6)20-27(22-29)19-25(5)10-2)15-16-34(31)38(12-4)35(32)30-14-13-18-37-33(30)11-3/h10,13-16,20-23,25,37H,2,9,11-12,17-19,24H2,1,3-8H3
• InChIKey: TUXWTCMNTULKNM-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 16.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.79
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole?

The IUPAC name of 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole (CID 165399606) is 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole.

What is the SMILES notation for 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole?

The canonical SMILES for 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole is C=CC(C)Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)CCC)c(C2=C(CC)NCC=C2)n3CC)c1.

What is the InChIKey of 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole?

The InChIKey is TUXWTCMNTULKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2/c1-9-17-36(7,8)24-32-31-23-28(29-21-26(6)20-27(22-29)19-25(5)10-2)15-16-34(31)38(12-4)35(32)30-14-13-18-37-33(30)11-3/h10,13-16,20-23,25,37H,2,9,11-12,17-19,24H2,1,3-8H3.

What are the key properties of 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole?

3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole has a molecular weight of 508.79 g/mol, XLogP of 9.65, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpentyl)-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-5-[3-methyl-5-(2-methylbut-3-enyl)phenyl]indole is sourced from PubChem (CID 165399606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).