2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate

C31H32F4N2O4S — CID 130300775

IUPAC2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cc(F)c(C3c4[nH]c5ccc(F)cc5c4CC(C)N3CC(C)(C)F)c(F)c2)cc1
InChIInChI=1S/C31H32F4N2O4S/c1-18-5-8-22(9-6-18)42(38,39)41-12-11-40-21-15-25(33)28(26(34)16-21)30-29-24(13-19(2)37(30)17-31(3,4)35)23-14-20(32)7-10-27(23)36-29/h5-10,14-16,19,30,36H,11-13,17H2,1-4H3
InChIKeyPFSHZXPDTAAXHH-UHFFFAOYSA-N
MW604.67 g/mol
LogP6.76
Rot. Bonds9

About 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 130300775) has the molecular formula C31H32F4N2O4S and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID130300775
Molecular FormulaC31H32F4N2O4S
Molecular Weight604.67 g/mol
Exact Mass604.20
IUPAC Name2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cc(F)c(C3c4[nH]c5ccc(F)cc5c4CC(C)N3CC(C)(C)F)c(F)c2)cc1
InChIInChI=1S/C31H32F4N2O4S/c1-18-5-8-22(9-6-18)42(38,39)41-12-11-40-21-15-25(33)28(26(34)16-21)30-29-24(13-19(2)37(30)17-31(3,4)35)23-14-20(32)7-10-27(23)36-29/h5-10,14-16,19,30,36H,11-13,17H2,1-4H3
InChIKeyPFSHZXPDTAAXHH-UHFFFAOYSA-N
XLogP6.76
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 130300775) is 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2cc(F)c(C3c4[nH]c5ccc(F)cc5c4CC(C)N3CC(C)(C)F)c(F)c2)cc1.
What is the InChIKey of 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is PFSHZXPDTAAXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N2O4S/c1-18-5-8-22(9-6-18)42(38,39)41-12-11-40-21-15-25(33)28(26(34)16-21)30-29-24(13-19(2)37(30)17-31(3,4)35)23-14-20(32)7-10-27(23)36-29/h5-10,14-16,19,30,36H,11-13,17H2,1-4H3.
What are the key properties of 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 604.67 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 130300775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).