[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

About [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 59636866) has the molecular formula C34H35F2NO7S and a molecular weight of 639.72 g/mol. Its IUPAC name is [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name	[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID	59636866
Molecular Formula	C34H35F2NO7S
Molecular Weight	639.72 g/mol
Exact Mass	639.21
IUPAC Name	[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILES	Cc1ccc(S(=O)(=O)OC[C@H](O)Cn2c(C(C)(C)C)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1
InChI	InChI=1S/C34H35F2NO7S/c1-21-5-9-26(10-6-21)45(40,41)42-20-25(38)19-37-27-11-7-22(15-23(27)17-30(37)32(2,3)4)16-31(39)33(13-14-33)24-8-12-28-29(18-24)44-34(35,36)43-28/h5-12,15,17-18,25,38H,13-14,16,19-20H2,1-4H3/t25-/m1/s1
InChIKey	VNWRDMOUXWEWLH-RUZDIDTESA-N
XLogP	6.18
TPSA	104.06 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 59636866) is [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)Cn2c(C(C)(C)C)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.

What is the InChIKey of [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

The InChIKey is VNWRDMOUXWEWLH-RUZDIDTESA-N. The full InChI is InChI=1S/C34H35F2NO7S/c1-21-5-9-26(10-6-21)45(40,41)42-20-25(38)19-37-27-11-7-22(15-23(27)17-30(37)32(2,3)4)16-31(39)33(13-14-33)24-8-12-28-29(18-24)44-34(35,36)43-28/h5-12,15,17-18,25,38H,13-14,16,19-20H2,1-4H3/t25-/m1/s1.

What are the key properties of [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 639.72 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59636866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).