ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate

C26H29N3O2S — CID 126089825

About ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate

ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate (PubChem CID 126089825) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate
• PubChem CID: 126089825
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc21
• InChI: InChI=1S/C26H29N3O2S/c1-5-31-24(30)16-29-15-17(19-8-6-7-9-22(19)29)14-28-25-21(13-27)20-11-10-18(26(2,3)4)12-23(20)32-25/h6-9,14-15,18H,5,10-12,16H2,1-4H3/t18-/m1/s1
• InChIKey: VLDHTKAMZQMTKS-GOSISDBHSA-N
• XLogP: 6.04
• TPSA: 67.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate (CID 126089825) is ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc21.

What is the InChIKey of ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate?

The InChIKey is VLDHTKAMZQMTKS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-5-31-24(30)16-29-15-17(19-8-6-7-9-22(19)29)14-28-25-21(13-27)20-11-10-18(26(2,3)4)12-23(20)32-25/h6-9,14-15,18H,5,10-12,16H2,1-4H3/t18-/m1/s1.

What are the key properties of ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate?

ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate has a molecular weight of 447.60 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]indol-1-yl]acetate is sourced from PubChem (CID 126089825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).