4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid

C38H49BrN4O5 — CID 175452381

About 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid

4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175452381) has the molecular formula C38H49BrN4O5 and a molecular weight of 721.74 g/mol. Its IUPAC name is 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 175452381
• Molecular Formula: C38H49BrN4O5
• Molecular Weight: 721.74 g/mol
• Exact Mass: 720.29
• IUPAC Name: 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid
• SMILES: COC(C)c1nc(-c2c(CC(C)(C)CO)c3cc(Br)ccc3n2CCOC(C)C)c(N2CCN(C(=O)O)CC2)cc1Cc1ccccc1
• InChI: InChI=1S/C38H49BrN4O5/c1-25(2)48-19-18-43-32-13-12-29(39)22-30(32)31(23-38(4,5)24-44)36(43)35-33(41-14-16-42(17-15-41)37(45)46)21-28(34(40-35)26(3)47-6)20-27-10-8-7-9-11-27/h7-13,21-22,25-26,44H,14-20,23-24H2,1-6H3,(H,45,46)
• InChIKey: USMQECCIBWYFAS-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 100.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.74
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid (CID 175452381) is 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid is COC(C)c1nc(-c2c(CC(C)(C)CO)c3cc(Br)ccc3n2CCOC(C)C)c(N2CCN(C(=O)O)CC2)cc1Cc1ccccc1.

What is the InChIKey of 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

The InChIKey is USMQECCIBWYFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49BrN4O5/c1-25(2)48-19-18-43-32-13-12-29(39)22-30(32)31(23-38(4,5)24-44)36(43)35-33(41-14-16-42(17-15-41)37(45)46)21-28(34(40-35)26(3)47-6)20-27-10-8-7-9-11-27/h7-13,21-22,25-26,44H,14-20,23-24H2,1-6H3,(H,45,46).

What are the key properties of 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid?

4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 721.74 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175452381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).