3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine

C45H60N2 — CID 142499193

About 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine

3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine (PubChem CID 142499193) has the molecular formula C45H60N2 and a molecular weight of 628.99 g/mol. Its IUPAC name is 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine.

Molecular Properties

• Compound Name: 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine
• PubChem CID: 142499193
• Molecular Formula: C45H60N2
• Molecular Weight: 628.99 g/mol
• Exact Mass: 628.48
• IUPAC Name: 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine
• SMILES: C=C(C)C(C)Cc1c[nH]c2ccccc12.C=C(C)C(Cc1ccccc1)NC(=C)C(C)C(CC(C)C)C(=C)C(C)Cc1ccccc1
• InChI: InChI=1S/C31H43N.C14H17N/c1-22(2)19-30(25(6)24(5)20-28-15-11-9-12-16-28)26(7)27(8)32-31(23(3)4)21-29-17-13-10-14-18-29;1-10(2)11(3)8-12-9-15-14-7-5-4-6-13(12)14/h9-18,22,24,26,30-32H,3,6,8,19-21H2,1-2,4-5,7H3;4-7,9,11,15H,1,8H2,2-3H3
• InChIKey: AXXNJIIKVHWJEJ-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 27.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.99
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine?

The IUPAC name of 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine (CID 142499193) is 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine.

What is the SMILES notation for 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine?

The canonical SMILES for 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine is C=C(C)C(C)Cc1c[nH]c2ccccc12.C=C(C)C(Cc1ccccc1)NC(=C)C(C)C(CC(C)C)C(=C)C(C)Cc1ccccc1.

What is the InChIKey of 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine?

The InChIKey is AXXNJIIKVHWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N.C14H17N/c1-22(2)19-30(25(6)24(5)20-28-15-11-9-12-16-28)26(7)27(8)32-31(23(3)4)21-29-17-13-10-14-18-29;1-10(2)11(3)8-12-9-15-14-7-5-4-6-13(12)14/h9-18,22,24,26,30-32H,3,6,8,19-21H2,1-2,4-5,7H3;4-7,9,11,15H,1,8H2,2-3H3.

What are the key properties of 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine?

3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine has a molecular weight of 628.99 g/mol, XLogP of 11.93, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dimethylbut-3-enyl)-1H-indole;3,6-dimethyl-5-methylidene-N-(3-methyl-1-phenylbut-3-en-2-yl)-4-(2-methylpropyl)-7-phenylhept-1-en-2-amine is sourced from PubChem (CID 142499193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).