2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole

C30H38N2 — CID 143750313

About 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole

2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole (PubChem CID 143750313) has the molecular formula C30H38N2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole.

Molecular Properties

• Compound Name: 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole
• PubChem CID: 143750313
• Molecular Formula: C30H38N2
• Molecular Weight: 426.65 g/mol
• Exact Mass: 426.30
• IUPAC Name: 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole
• SMILES: CN1/C(=C\C(C)(C)/C=C/C2(C)CC3(C)c4ccccc4N(C)C23)C(C)(C)c2ccccc21
• InChI: InChI=1S/C30H38N2/c1-27(2,19-25-28(3,4)21-13-9-11-15-23(21)31(25)7)17-18-29(5)20-30(6)22-14-10-12-16-24(22)32(8)26(29)30/h9-19,26H,20H2,1-8H3/b18-17+,25-19-
• InChIKey: TUZVNTVPQQBVOG-IKODCFFISA-N
• XLogP: 7.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.65
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
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 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole?

The IUPAC name of 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole (CID 143750313) is 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole.

What is the SMILES notation for 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole?

The canonical SMILES for 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole is CN1/C(=C\C(C)(C)/C=C/C2(C)CC3(C)c4ccccc4N(C)C23)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole?

The InChIKey is TUZVNTVPQQBVOG-IKODCFFISA-N. The full InChI is InChI=1S/C30H38N2/c1-27(2,19-25-28(3,4)21-13-9-11-15-23(21)31(25)7)17-18-29(5)20-30(6)22-14-10-12-16-24(22)32(8)26(29)30/h9-19,26H,20H2,1-8H3/b18-17+,25-19-.

What are the key properties of 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole?

2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole has a molecular weight of 426.65 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,4Z)-3,3-dimethyl-4-(1,3,3-trimethylindol-2-ylidene)but-1-enyl]-2,3,7b-trimethyl-1,2a-dihydrocyclobuta[b]indole is sourced from PubChem (CID 143750313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).