1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine

C36H45N3 — CID 166144353

About 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine

1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine (PubChem CID 166144353) has the molecular formula C36H45N3 and a molecular weight of 519.78 g/mol. Its IUPAC name is 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine.

Molecular Properties

• Compound Name: 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine
• PubChem CID: 166144353
• Molecular Formula: C36H45N3
• Molecular Weight: 519.78 g/mol
• Exact Mass: 519.36
• IUPAC Name: 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine
• SMILES: C=CC(N)Cc1cccc(-c2ccc3c(c2)c(CC(C)(C)CCC(=C)C)c(-c2cccnc2CC)n3CC)c1
• InChI: InChI=1S/C36H45N3/c1-8-29(37)22-26-13-11-14-27(21-26)28-16-17-34-31(23-28)32(24-36(6,7)19-18-25(4)5)35(39(34)10-3)30-15-12-20-38-33(30)9-2/h8,11-17,20-21,23,29H,1,4,9-10,18-19,22,24,37H2,2-3,5-7H3
• InChIKey: IFUOTKXHGPBPQW-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 43.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.78
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine?

The IUPAC name of 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine (CID 166144353) is 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine.

What is the SMILES notation for 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine?

The canonical SMILES for 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine is C=CC(N)Cc1cccc(-c2ccc3c(c2)c(CC(C)(C)CCC(=C)C)c(-c2cccnc2CC)n3CC)c1.

What is the InChIKey of 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine?

The InChIKey is IFUOTKXHGPBPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3/c1-8-29(37)22-26-13-11-14-27(21-26)28-16-17-34-31(23-28)32(24-36(6,7)19-18-25(4)5)35(39(34)10-3)30-15-12-20-38-33(30)9-2/h8,11-17,20-21,23,29H,1,4,9-10,18-19,22,24,37H2,2-3,5-7H3.

What are the key properties of 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine?

1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine has a molecular weight of 519.78 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-ethyl-2-(2-ethyl-3-pyridinyl)-3-(2,2,5-trimethylhex-5-enyl)indol-5-yl]phenyl]but-3-en-2-amine is sourced from PubChem (CID 166144353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).