ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate

C26H26BrN5O3S — CID 42658475

About ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 42658475) has the molecular formula C26H26BrN5O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
• PubChem CID: 42658475
• Molecular Formula: C26H26BrN5O3S
• Molecular Weight: 568.50 g/mol
• Exact Mass: 567.09
• IUPAC Name: ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)C1
• InChI: InChI=1S/C26H26BrN5O3S/c1-2-35-25(34)18-6-5-13-31(15-18)22(33)16-36-26-28-24-23(29-30-26)20-7-3-4-8-21(20)32(24)14-17-9-11-19(27)12-10-17/h3-4,7-12,18H,2,5-6,13-16H2,1H3
• InChIKey: WNVAZFBYCWPJQJ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate (CID 42658475) is ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)C1.

What is the InChIKey of ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

The InChIKey is WNVAZFBYCWPJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O3S/c1-2-35-25(34)18-6-5-13-31(15-18)22(33)16-36-26-28-24-23(29-30-26)20-7-3-4-8-21(20)32(24)14-17-9-11-19(27)12-10-17/h3-4,7-12,18H,2,5-6,13-16H2,1H3.

What are the key properties of ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 568.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42658475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).