2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline

C34H30FN3OS — CID 141223356

IUPAC2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline
SMILESCCCCSc1cc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C34H30FN3OS/c1-2-3-18-40-34-20-27-19-30(39-23-29-14-12-25-6-4-5-7-32(25)37-29)15-17-33(27)38(34)22-24-8-10-26(11-9-24)31-16-13-28(35)21-36-31/h4-17,19-21H,2-3,18,22-23H2,1H3
InChIKeyFKYKDJPMILMLQE-UHFFFAOYSA-N
MW547.70 g/mol
LogP8.91
Rot. Bonds10

About 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline

2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline (PubChem CID 141223356) has the molecular formula C34H30FN3OS and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline.

Molecular Properties

Compound Name2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline
PubChem CID141223356
Molecular FormulaC34H30FN3OS
Molecular Weight547.70 g/mol
Exact Mass547.21
IUPAC Name2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline
SMILESCCCCSc1cc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C34H30FN3OS/c1-2-3-18-40-34-20-27-19-30(39-23-29-14-12-25-6-4-5-7-32(25)37-29)15-17-33(27)38(34)22-24-8-10-26(11-9-24)31-16-13-28(35)21-36-31/h4-17,19-21H,2-3,18,22-23H2,1H3
InChIKeyFKYKDJPMILMLQE-UHFFFAOYSA-N
XLogP8.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline?
The IUPAC name of 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline (CID 141223356) is 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline.
What is the SMILES notation for 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline?
The canonical SMILES for 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline is CCCCSc1cc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(F)cn2)cc1.
What is the InChIKey of 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline?
The InChIKey is FKYKDJPMILMLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3OS/c1-2-3-18-40-34-20-27-19-30(39-23-29-14-12-25-6-4-5-7-32(25)37-29)15-17-33(27)38(34)22-24-8-10-26(11-9-24)31-16-13-28(35)21-36-31/h4-17,19-21H,2-3,18,22-23H2,1H3.
What are the key properties of 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline?
2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline has a molecular weight of 547.70 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butylsulfanyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-5-yl]oxymethyl]quinoline is sourced from PubChem (CID 141223356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).