3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole

C32H32FN3OS — CID 69477569

IUPAC3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(C)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
InChIInChI=1S/C32H32FN3OS/c1-21-6-12-26(34-17-21)20-37-27-13-15-30-28(16-27)31(38-32(3,4)5)22(2)36(30)19-23-7-9-24(10-8-23)29-14-11-25(33)18-35-29/h6-18H,19-20H2,1-5H3
InChIKeyQFFLXMBLCWXOGE-UHFFFAOYSA-N
MW525.69 g/mol
LogP8.37
Rot. Bonds7

About 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole

3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole (PubChem CID 69477569) has the molecular formula C32H32FN3OS and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole
PubChem CID69477569
Molecular FormulaC32H32FN3OS
Molecular Weight525.69 g/mol
Exact Mass525.23
IUPAC Name3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(C)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
InChIInChI=1S/C32H32FN3OS/c1-21-6-12-26(34-17-21)20-37-27-13-15-30-28(16-27)31(38-32(3,4)5)22(2)36(30)19-23-7-9-24(10-8-23)29-14-11-25(33)18-35-29/h6-18H,19-20H2,1-5H3
InChIKeyQFFLXMBLCWXOGE-UHFFFAOYSA-N
XLogP8.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole?
The IUPAC name of 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole (CID 69477569) is 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole.
What is the SMILES notation for 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole?
The canonical SMILES for 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole is Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(C)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1.
What is the InChIKey of 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole?
The InChIKey is QFFLXMBLCWXOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3OS/c1-21-6-12-26(34-17-21)20-37-27-13-15-30-28(16-27)31(38-32(3,4)5)22(2)36(30)19-23-7-9-24(10-8-23)29-14-11-25(33)18-35-29/h6-18H,19-20H2,1-5H3.
What are the key properties of 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole?
3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole has a molecular weight of 525.69 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-2-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indole is sourced from PubChem (CID 69477569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).