2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone

C17H19NO3S3 — CID 621938

IUPAC2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone
SMILESCSc1sc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C17H19NO3S3/c1-11(2)24(20,21)15-10-14(23-17(15)22-3)16(19)18-9-8-12-6-4-5-7-13(12)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIEJREUONVLWXTM-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.86
Rot. Bonds4

About 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone

2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone (PubChem CID 621938) has the molecular formula C17H19NO3S3 and a molecular weight of 381.54 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone
PubChem CID621938
Molecular FormulaC17H19NO3S3
Molecular Weight381.54 g/mol
Exact Mass381.05
IUPAC Name2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone
SMILESCSc1sc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C17H19NO3S3/c1-11(2)24(20,21)15-10-14(23-17(15)22-3)16(19)18-9-8-12-6-4-5-7-13(12)18/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIEJREUONVLWXTM-UHFFFAOYSA-N
XLogP3.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone (CID 621938) is 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone is CSc1sc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)C(C)C.
What is the InChIKey of 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone?
The InChIKey is IEJREUONVLWXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S3/c1-11(2)24(20,21)15-10-14(23-17(15)22-3)16(19)18-9-8-12-6-4-5-7-13(12)18/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone?
2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone has a molecular weight of 381.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-(5-methylsulfanyl-4-propan-2-ylsulfonylthiophen-2-yl)methanone is sourced from PubChem (CID 621938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).