ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate

C30H37BrN4O4S3 — CID 90167518

About ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate (PubChem CID 90167518) has the molecular formula C30H37BrN4O4S3 and a molecular weight of 693.75 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate
• PubChem CID: 90167518
• Molecular Formula: C30H37BrN4O4S3
• Molecular Weight: 693.75 g/mol
• Exact Mass: 692.12
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CSCCN2C(=O)CSC2c2cccs2)n(C2CC2)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12
• InChI: InChI=1S/C30H37BrN4O4S3/c1-3-39-30(38)27-23(17-40-14-12-34-25(36)18-42-29(34)24-5-4-13-41-24)35(19-6-7-19)22-15-21(31)28(37)20(26(22)27)16-33-10-8-32(2)9-11-33/h4-5,13,15,19,29,37H,3,6-12,14,16-18H2,1-2H3
• InChIKey: OQVJCRDZQFJBIT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.75
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate (CID 90167518) is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate is CCOC(=O)c1c(CSCCN2C(=O)CSC2c2cccs2)n(C2CC2)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12.

What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate?

The InChIKey is OQVJCRDZQFJBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN4O4S3/c1-3-39-30(38)27-23(17-40-14-12-34-25(36)18-42-29(34)24-5-4-13-41-24)35(19-6-7-19)22-15-21(31)28(37)20(26(22)27)16-33-10-8-32(2)9-11-33/h4-5,13,15,19,29,37H,3,6-12,14,16-18H2,1-2H3.

What are the key properties of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate?

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate has a molecular weight of 693.75 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[2-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)ethylsulfanylmethyl]indole-3-carboxylate is sourced from PubChem (CID 90167518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).