ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate

C43H49NO3 — CID 19024837

About ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate

ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate (PubChem CID 19024837) has the molecular formula C43H49NO3 and a molecular weight of 627.87 g/mol. Its IUPAC name is ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
• PubChem CID: 19024837
• Molecular Formula: C43H49NO3
• Molecular Weight: 627.87 g/mol
• Exact Mass: 627.37
• IUPAC Name: ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
• SMILES: CCOC(=O)CCCn1cc(C(=O)c2ccc(CC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)cc2)c2ccccc21
• InChI: InChI=1S/C43H49NO3/c1-6-47-42(45)12-9-25-44-29-40(38-10-7-8-11-41(38)44)43(46)37-23-17-34(18-24-37)28-39(35-19-13-32(14-20-35)26-30(2)3)36-21-15-33(16-22-36)27-31(4)5/h7-8,10-11,13-24,29-31,39H,6,9,12,25-28H2,1-5H3
• InChIKey: WPXJJJJIUUMIGE-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 48.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.87
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate?

The IUPAC name of ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate (CID 19024837) is ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate?

The canonical SMILES for ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2ccc(CC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)cc2)c2ccccc21.

What is the InChIKey of ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate?

The InChIKey is WPXJJJJIUUMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49NO3/c1-6-47-42(45)12-9-25-44-29-40(38-10-7-8-11-41(38)44)43(46)37-23-17-34(18-24-37)28-39(35-19-13-32(14-20-35)26-30(2)3)36-21-15-33(16-22-36)27-31(4)5/h7-8,10-11,13-24,29-31,39H,6,9,12,25-28H2,1-5H3.

What are the key properties of ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate?

ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate has a molecular weight of 627.87 g/mol, XLogP of 9.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 19024837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).