3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide

C23H18Br2N2OS — CID 4140285

IUPAC3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C23H18Br2N2OS/c24-17-10-8-15(9-11-17)21-22(19-6-1-2-7-20(19)27-21)29-13-12-26-23(28)16-4-3-5-18(25)14-16/h1-11,14,27H,12-13H2,(H,26,28)
InChIKeyWHFQAHCAUBQFRO-UHFFFAOYSA-N
MW530.29 g/mol
LogP6.88
Rot. Bonds6

About 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide

3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (PubChem CID 4140285) has the molecular formula C23H18Br2N2OS and a molecular weight of 530.29 g/mol. Its IUPAC name is 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
PubChem CID4140285
Molecular FormulaC23H18Br2N2OS
Molecular Weight530.29 g/mol
Exact Mass527.95
IUPAC Name3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C23H18Br2N2OS/c24-17-10-8-15(9-11-17)21-22(19-6-1-2-7-20(19)27-21)29-13-12-26-23(28)16-4-3-5-18(25)14-16/h1-11,14,27H,12-13H2,(H,26,28)
InChIKeyWHFQAHCAUBQFRO-UHFFFAOYSA-N
XLogP6.88
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
CID 3348721
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
CID 4277956
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
CID 4107374
3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 3249034
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 3370297
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-chloro-2-methoxybenzamide
CID 3513264
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
CID 4168782
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide
CID 5048644

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (CID 4140285) is 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The InChIKey is WHFQAHCAUBQFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N2OS/c24-17-10-8-15(9-11-17)21-22(19-6-1-2-7-20(19)27-21)29-13-12-26-23(28)16-4-3-5-18(25)14-16/h1-11,14,27H,12-13H2,(H,26,28).
What are the key properties of 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide has a molecular weight of 530.29 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 4140285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).