5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole

C41H55ClN2O3 — CID 72573641

About 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole

5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole (PubChem CID 72573641) has the molecular formula C41H55ClN2O3 and a molecular weight of 659.36 g/mol. Its IUPAC name is 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole
• PubChem CID: 72573641
• Molecular Formula: C41H55ClN2O3
• Molecular Weight: 659.36 g/mol
• Exact Mass: 658.39
• IUPAC Name: 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole
• SMILES: CCCCOc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3(OC)N(C)c4ccc(OCCCC)cc4C3(C)C)=C1Cl)N2C
• InChI: InChI=1S/C41H55ClN2O3/c1-10-12-25-46-31-18-20-35-33(27-31)39(3,4)37(43(35)7)22-17-29-15-14-16-30(38(29)42)23-24-41(45-9)40(5,6)34-28-32(47-26-13-11-2)19-21-36(34)44(41)8/h17-24,27-28H,10-16,25-26H2,1-9H3
• InChIKey: NELDQWYLUQHETC-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.36
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole?

The IUPAC name of 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole (CID 72573641) is 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole.

What is the SMILES notation for 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole?

The canonical SMILES for 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole is CCCCOc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3(OC)N(C)c4ccc(OCCCC)cc4C3(C)C)=C1Cl)N2C.

What is the InChIKey of 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole?

The InChIKey is NELDQWYLUQHETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55ClN2O3/c1-10-12-25-46-31-18-20-35-33(27-31)39(3,4)37(43(35)7)22-17-29-15-14-16-30(38(29)42)23-24-41(45-9)40(5,6)34-28-32(47-26-13-11-2)19-21-36(34)44(41)8/h17-24,27-28H,10-16,25-26H2,1-9H3.

What are the key properties of 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole?

5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole has a molecular weight of 659.36 g/mol, XLogP of 10.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[2-[3-[2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-2-methoxy-1,3,3-trimethylindole is sourced from PubChem (CID 72573641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).