1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone

C23H18BrNOS — CID 127030432

IUPAC1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Br)cc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H18BrNOS/c24-18-10-12-19(13-11-18)27-16-23(26)21-15-25(14-17-6-2-1-3-7-17)22-9-5-4-8-20(21)22/h1-13,15H,14,16H2
InChIKeyNTRUPEGUFOSRGJ-UHFFFAOYSA-N
MW436.37 g/mol
LogP6.43
Rot. Bonds6

About 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone

1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone (PubChem CID 127030432) has the molecular formula C23H18BrNOS and a molecular weight of 436.37 g/mol. Its IUPAC name is 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone
PubChem CID127030432
Molecular FormulaC23H18BrNOS
Molecular Weight436.37 g/mol
Exact Mass435.03
IUPAC Name1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(Br)cc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H18BrNOS/c24-18-10-12-19(13-11-18)27-16-23(26)21-15-25(14-17-6-2-1-3-7-17)22-9-5-4-8-20(21)22/h1-13,15H,14,16H2
InChIKeyNTRUPEGUFOSRGJ-UHFFFAOYSA-N
XLogP6.43
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone?
The IUPAC name of 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone (CID 127030432) is 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone.
What is the SMILES notation for 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone?
The canonical SMILES for 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone is O=C(CSc1ccc(Br)cc1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone?
The InChIKey is NTRUPEGUFOSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNOS/c24-18-10-12-19(13-11-18)27-16-23(26)21-15-25(14-17-6-2-1-3-7-17)22-9-5-4-8-20(21)22/h1-13,15H,14,16H2.
What are the key properties of 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone?
1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone has a molecular weight of 436.37 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindol-3-yl)-2-(4-bromophenyl)sulfanylethanone is sourced from PubChem (CID 127030432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).