(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide

C39H46N4O2S — CID 143637645

About (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide

(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide (PubChem CID 143637645) has the molecular formula C39H46N4O2S and a molecular weight of 634.89 g/mol. Its IUPAC name is (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
• PubChem CID: 143637645
• Molecular Formula: C39H46N4O2S
• Molecular Weight: 634.89 g/mol
• Exact Mass: 634.33
• IUPAC Name: (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
• SMILES: C=C(NCc1ccccc1)/C(=C\C=C\C=C1\N(CCCNC(=O)CC)c2ccc(SC)cc2C1(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C39H46N4O2S/c1-6-37(44)40-24-15-25-43-35-23-22-32(46-5)26-34(35)39(3,4)36(43)21-14-13-20-33(29(2)41-27-30-16-9-7-10-17-30)38(45)42-28-31-18-11-8-12-19-31/h7-14,16-23,26,41H,2,6,15,24-25,27-28H2,1,3-5H3,(H,40,44)(H,42,45)/b14-13+,33-20+,36-21+
• InChIKey: LMXBAVXGLHUZMI-RKAKCXHQSA-N
• XLogP: 7.41
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.89
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide?

The IUPAC name of (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide (CID 143637645) is (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide.

What is the SMILES notation for (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide?

The canonical SMILES for (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide is C=C(NCc1ccccc1)/C(=C\C=C\C=C1\N(CCCNC(=O)CC)c2ccc(SC)cc2C1(C)C)C(=O)NCc1ccccc1.

What is the InChIKey of (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide?

The InChIKey is LMXBAVXGLHUZMI-RKAKCXHQSA-N. The full InChI is InChI=1S/C39H46N4O2S/c1-6-37(44)40-24-15-25-43-35-23-22-32(46-5)26-34(35)39(3,4)36(43)21-14-13-20-33(29(2)41-27-30-16-9-7-10-17-30)38(45)42-28-31-18-11-8-12-19-31/h7-14,16-23,26,41H,2,6,15,24-25,27-28H2,1,3-5H3,(H,40,44)(H,42,45)/b14-13+,33-20+,36-21+.

What are the key properties of (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide?

(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide has a molecular weight of 634.89 g/mol, XLogP of 7.41, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide is sourced from PubChem (CID 143637645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).