ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate

C24H29BrN2O4S — CID 87321590

About ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate (PubChem CID 87321590) has the molecular formula C24H29BrN2O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate
• PubChem CID: 87321590
• Molecular Formula: C24H29BrN2O4S
• Molecular Weight: 521.48 g/mol
• Exact Mass: 520.10
• IUPAC Name: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C(S)CCOc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
• InChI: InChI=1S/C24H29BrN2O4S/c1-5-30-24(29)21-20-16(14-26(2)3)23(28)17(25)13-18(20)27(4)22(21)19(32)11-12-31-15-9-7-6-8-10-15/h6-10,13,19,28,32H,5,11-12,14H2,1-4H3
• InChIKey: BCVKWYUUJHWRJU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 63.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate (CID 87321590) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate is CCOC(=O)c1c(C(S)CCOc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.

What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate?

The InChIKey is BCVKWYUUJHWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4S/c1-5-30-24(29)21-20-16(14-26(2)3)23(28)17(25)13-18(20)27(4)22(21)19(32)11-12-31-15-9-7-6-8-10-15/h6-10,13,19,28,32H,5,11-12,14H2,1-4H3.

What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate?

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate has a molecular weight of 521.48 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate is sourced from PubChem (CID 87321590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).