1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H25N5OS — CID 3240443

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H25N5OS/c1-18-9-11-20(12-10-18)30-23(16-21-7-5-14-28(21)2)26-27-25(30)32-17-24(31)29-15-13-19-6-3-4-8-22(19)29/h3-12,14H,13,15-17H2,1-2H3
InChIKeyURKIJHCEGQSNRH-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.19
Rot. Bonds6

About 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3240443) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3240443
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H25N5OS/c1-18-9-11-20(12-10-18)30-23(16-21-7-5-14-28(21)2)26-27-25(30)32-17-24(31)29-15-13-19-6-3-4-8-22(19)29/h3-12,14H,13,15-17H2,1-2H3
InChIKeyURKIJHCEGQSNRH-UHFFFAOYSA-N
XLogP4.19
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3240443) is 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is URKIJHCEGQSNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-18-9-11-20(12-10-18)30-23(16-21-7-5-14-28(21)2)26-27-25(30)32-17-24(31)29-15-13-19-6-3-4-8-22(19)29/h3-12,14H,13,15-17H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 443.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3240443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).