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

C30H35N5O3S — CID 42658510

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

ethyl 1-[2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 42658510) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is ethyl 1-[2-[[5-[(4-tert-butylphenyl)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-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
• PubChem CID: 42658510
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: ethyl 1-[2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CSc2nnc3c4ccccc4n(Cc4ccc(C(C)(C)C)cc4)c3n2)C1
• InChI: InChI=1S/C30H35N5O3S/c1-5-38-28(37)21-9-8-16-34(18-21)25(36)19-39-29-31-27-26(32-33-29)23-10-6-7-11-24(23)35(27)17-20-12-14-22(15-13-20)30(2,3)4/h6-7,10-15,21H,5,8-9,16-19H2,1-4H3
• InChIKey: YFBURSUEZVFUFY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-[(4-tert-butylphenyl)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-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate (CID 42658510) is ethyl 1-[2-[[5-[(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nnc3c4ccccc4n(Cc4ccc(C(C)(C)C)cc4)c3n2)C1.

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

The InChIKey is YFBURSUEZVFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-5-38-28(37)21-9-8-16-34(18-21)25(36)19-39-29-31-27-26(32-33-29)23-10-6-7-11-24(23)35(27)17-20-12-14-22(15-13-20)30(2,3)4/h6-7,10-15,21H,5,8-9,16-19H2,1-4H3.

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

ethyl 1-[2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 545.71 g/mol, XLogP of 5.22, 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-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42658510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).