[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium

C32H38FN3O4S — CID 175480082

IUPAC[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
SMILESCC(=O)OCCc1ccc(F)cc1OCc1cc(-c2ccnc(CN[S+]([O-])C(C)(C)C)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C32H38FN3O4S/c1-21(2)36-13-10-28-29(25-9-12-34-27(17-25)19-35-41(38)32(4,5)6)15-23(16-30(28)36)20-40-31-18-26(33)8-7-24(31)11-14-39-22(3)37/h7-10,12-13,15-18,21,35H,11,14,19-20H2,1-6H3
InChIKeyMELLVKOBGSPRHO-UHFFFAOYSA-N
MW579.74 g/mol
LogP6.66
Rot. Bonds11

About [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium

[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium (PubChem CID 175480082) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
PubChem CID175480082
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium
SMILESCC(=O)OCCc1ccc(F)cc1OCc1cc(-c2ccnc(CN[S+]([O-])C(C)(C)C)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C32H38FN3O4S/c1-21(2)36-13-10-28-29(25-9-12-34-27(17-25)19-35-41(38)32(4,5)6)15-23(16-30(28)36)20-40-31-18-26(33)8-7-24(31)11-14-39-22(3)37/h7-10,12-13,15-18,21,35H,11,14,19-20H2,1-6H3
InChIKeyMELLVKOBGSPRHO-UHFFFAOYSA-N
XLogP6.66
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium (CID 175480082) is [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium is CC(=O)OCCc1ccc(F)cc1OCc1cc(-c2ccnc(CN[S+]([O-])C(C)(C)C)c2)c2ccn(C(C)C)c2c1.
What is the InChIKey of [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?
The InChIKey is MELLVKOBGSPRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-21(2)36-13-10-28-29(25-9-12-34-27(17-25)19-35-41(38)32(4,5)6)15-23(16-30(28)36)20-40-31-18-26(33)8-7-24(31)11-14-39-22(3)37/h7-10,12-13,15-18,21,35H,11,14,19-20H2,1-6H3.
What are the key properties of [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium?
[[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium has a molecular weight of 579.74 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-[[2-(2-acetyloxyethyl)-5-fluorophenoxy]methyl]-1-propan-2-ylindol-4-yl]-2-pyridinyl]methylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175480082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).