tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate

C38H48N4O4 — CID 59817757

About tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate

tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate (PubChem CID 59817757) has the molecular formula C38H48N4O4 and a molecular weight of 624.83 g/mol. Its IUPAC name is tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate
• PubChem CID: 59817757
• Molecular Formula: C38H48N4O4
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.37
• IUPAC Name: tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCN2c2cccc(-c3ccccc3)c2)C(C)C)c2ccccc21
• InChI: InChI=1S/C38H48N4O4/c1-28(2)42(26-31-25-39(20-13-23-45-6)34-19-11-10-18-33(31)34)36(43)35-27-40(37(44)46-38(3,4)5)21-22-41(35)32-17-12-16-30(24-32)29-14-8-7-9-15-29/h7-12,14-19,24-25,28,35H,13,20-23,26-27H2,1-6H3
• InChIKey: ABUHIUJGHPTBFT-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 67.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate (CID 59817757) is tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate is COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCN2c2cccc(-c3ccccc3)c2)C(C)C)c2ccccc21.

What is the InChIKey of tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate?

The InChIKey is ABUHIUJGHPTBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O4/c1-28(2)42(26-31-25-39(20-13-23-45-6)34-19-11-10-18-33(31)34)36(43)35-27-40(37(44)46-38(3,4)5)21-22-41(35)32-17-12-16-30(24-32)29-14-8-7-9-15-29/h7-12,14-19,24-25,28,35H,13,20-23,26-27H2,1-6H3.

What are the key properties of tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate?

tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate has a molecular weight of 624.83 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-(3-methoxypropyl)indol-3-yl]methyl-propan-2-ylcarbamoyl]-4-(3-phenylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 59817757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).