tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate

C46H53F4N3O4S — CID 145102245

IUPACtert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate
SMILESCC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(OC3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(C)(F)COS(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H53F4N3O4S/c1-29-21-36-35-22-30(47)19-20-39(35)51-41(36)42(40-37(48)23-31(24-38(40)49)56-32-25-52(26-32)43(54)57-44(2,3)4)53(29)27-46(8,50)28-55-58(45(5,6)7,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,22-24,29,32,42,51H,21,25-28H2,1-8H3
InChIKeyMVUUYLBDTCINQC-UHFFFAOYSA-N
MW820.01 g/mol
LogP11.30
Rot. Bonds10

About tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate

tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate (PubChem CID 145102245) has the molecular formula C46H53F4N3O4S and a molecular weight of 820.01 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate
PubChem CID145102245
Molecular FormulaC46H53F4N3O4S
Molecular Weight820.01 g/mol
Exact Mass819.37
IUPAC Nametert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate
SMILESCC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(OC3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(C)(F)COS(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H53F4N3O4S/c1-29-21-36-35-22-30(47)19-20-39(35)51-41(36)42(40-37(48)23-31(24-38(40)49)56-32-25-52(26-32)43(54)57-44(2,3)4)53(29)27-46(8,50)28-55-58(45(5,6)7,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,22-24,29,32,42,51H,21,25-28H2,1-8H3
InChIKeyMVUUYLBDTCINQC-UHFFFAOYSA-N
XLogP11.30
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate (CID 145102245) is tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate is CC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(OC3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(C)(F)COS(c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate?
The InChIKey is MVUUYLBDTCINQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F4N3O4S/c1-29-21-36-35-22-30(47)19-20-39(35)51-41(36)42(40-37(48)23-31(24-38(40)49)56-32-25-52(26-32)43(54)57-44(2,3)4)53(29)27-46(8,50)28-55-58(45(5,6)7,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,22-24,29,32,42,51H,21,25-28H2,1-8H3.
What are the key properties of tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate?
tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate has a molecular weight of 820.01 g/mol, XLogP of 11.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-fluoro-2-methylpropyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 145102245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).