6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one

C24H22ClFN4O2S — CID 134065266

IUPAC6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CSc3nnc(-c4cccc(F)c4)n3C3CCCCC3)c(Cl)cc2N1
InChIInChI=1S/C24H22ClFN4O2S/c25-19-12-20-15(11-22(32)27-20)10-18(19)21(31)13-33-24-29-28-23(14-5-4-6-16(26)9-14)30(24)17-7-2-1-3-8-17/h4-6,9-10,12,17H,1-3,7-8,11,13H2,(H,27,32)
InChIKeyWLYALFSRTMBHOH-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.71
Rot. Bonds6

About 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one

6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one (PubChem CID 134065266) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
PubChem CID134065266
Molecular FormulaC24H22ClFN4O2S
Molecular Weight484.98 g/mol
Exact Mass484.11
IUPAC Name6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(=O)CSc3nnc(-c4cccc(F)c4)n3C3CCCCC3)c(Cl)cc2N1
InChIInChI=1S/C24H22ClFN4O2S/c25-19-12-20-15(11-22(32)27-20)10-18(19)21(31)13-33-24-29-28-23(14-5-4-6-16(26)9-14)30(24)17-7-2-1-3-8-17/h4-6,9-10,12,17H,1-3,7-8,11,13H2,(H,27,32)
InChIKeyWLYALFSRTMBHOH-UHFFFAOYSA-N
XLogP5.71
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one (CID 134065266) is 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(=O)CSc3nnc(-c4cccc(F)c4)n3C3CCCCC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The InChIKey is WLYALFSRTMBHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c25-19-12-20-15(11-22(32)27-20)10-18(19)21(31)13-33-24-29-28-23(14-5-4-6-16(26)9-14)30(24)17-7-2-1-3-8-17/h4-6,9-10,12,17H,1-3,7-8,11,13H2,(H,27,32).
What are the key properties of 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one?
6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one has a molecular weight of 484.98 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 134065266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).