benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate

C50H59F5N4O3Si — CID 145450303

About benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate

benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 145450303) has the molecular formula C50H59F5N4O3Si and a molecular weight of 887.12 g/mol. Its IUPAC name is benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate
• PubChem CID: 145450303
• Molecular Formula: C50H59F5N4O3Si
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.43
• IUPAC Name: benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN(CCCF)C(=O)OCc3ccccc3)cc2F)N1CC(F)(F)CO[Si](C1C=CC=CC1)(C1C=CC=CC1)C(C)(C)C
• InChI: InChI=1S/C50H59F5N4O3Si/c1-35-29-41-40-23-14-15-24-44(40)57-46(41)47(59(35)33-50(54,55)34-62-63(49(2,3)4,38-19-10-6-11-20-38)39-21-12-7-13-22-39)45-42(52)30-37(31-43(45)53)56-26-28-58(27-16-25-51)48(60)61-32-36-17-8-5-9-18-36/h5-15,17-19,21,23-24,30-31,35,38-39,47,56-57H,16,20,22,25-29,32-34H2,1-4H3/t35-,38?,39?,47-,63?/m1/s1
• InChIKey: YLJXUTHUKQRHJK-OSTFFNIDSA-N
• XLogP: 12.36
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.12
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate?

The IUPAC name of benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate (CID 145450303) is benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate.

What is the SMILES notation for benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate?

The canonical SMILES for benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN(CCCF)C(=O)OCc3ccccc3)cc2F)N1CC(F)(F)CO[Si](C1C=CC=CC1)(C1C=CC=CC1)C(C)(C)C.

What is the InChIKey of benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate?

The InChIKey is YLJXUTHUKQRHJK-OSTFFNIDSA-N. The full InChI is InChI=1S/C50H59F5N4O3Si/c1-35-29-41-40-23-14-15-24-44(40)57-46(41)47(59(35)33-50(54,55)34-62-63(49(2,3)4,38-19-10-6-11-20-38)39-21-12-7-13-22-39)45-42(52)30-37(31-43(45)53)56-26-28-58(27-16-25-51)48(60)61-32-36-17-8-5-9-18-36/h5-15,17-19,21,23-24,30-31,35,38-39,47,56-57H,16,20,22,25-29,32-34H2,1-4H3/t35-,38?,39?,47-,63?/m1/s1.

What are the key properties of benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate?

benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 887.12 g/mol, XLogP of 12.36, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 145450303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).