tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate

C38H49N5O5SSi — CID 141457400

About tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate

tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate (PubChem CID 141457400) has the molecular formula C38H49N5O5SSi and a molecular weight of 715.99 g/mol. Its IUPAC name is tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate
• PubChem CID: 141457400
• Molecular Formula: C38H49N5O5SSi
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.32
• IUPAC Name: tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate
• SMILES: CC1=CC(C)(S(=O)(=O)n2ccc3c(C(C)(NC(=O)OC(C)(C)C)c4nc5cc(C#N)ccc5n4COCC[Si](C)(C)C)ccc(C)c32)CC=C1
• InChI: InChI=1S/C38H49N5O5SSi/c1-26-12-11-18-37(6,23-26)49(45,46)43-19-17-29-30(15-13-27(2)33(29)43)38(7,41-35(44)48-36(3,4)5)34-40-31-22-28(24-39)14-16-32(31)42(34)25-47-20-21-50(8,9)10/h11-17,19,22-23H,18,20-21,25H2,1-10H3,(H,41,44)
• InChIKey: VIWJZIVNSBMVFM-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate (CID 141457400) is tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate is CC1=CC(C)(S(=O)(=O)n2ccc3c(C(C)(NC(=O)OC(C)(C)C)c4nc5cc(C#N)ccc5n4COCC[Si](C)(C)C)ccc(C)c32)CC=C1.

What is the InChIKey of tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate?

The InChIKey is VIWJZIVNSBMVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O5SSi/c1-26-12-11-18-37(6,23-26)49(45,46)43-19-17-29-30(15-13-27(2)33(29)43)38(7,41-35(44)48-36(3,4)5)34-40-31-22-28(24-39)14-16-32(31)42(34)25-47-20-21-50(8,9)10/h11-17,19,22-23H,18,20-21,25H2,1-10H3,(H,41,44).

What are the key properties of tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate?

tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate has a molecular weight of 715.99 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate is sourced from PubChem (CID 141457400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).