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

C24H21BrN2OS — CID 3348721

IUPACN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)c1
InChIInChI=1S/C24H21BrN2OS/c1-16-5-4-6-18(15-16)24(28)26-13-14-29-23-20-7-2-3-8-21(20)27-22(23)17-9-11-19(25)12-10-17/h2-12,15,27H,13-14H2,1H3,(H,26,28)
InChIKeyXQXANUOYDSDZSA-UHFFFAOYSA-N
MW465.42 g/mol
LogP6.43
Rot. Bonds6

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

N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide (PubChem CID 3348721) has the molecular formula C24H21BrN2OS and a molecular weight of 465.42 g/mol. Its IUPAC name is N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
PubChem CID3348721
Molecular FormulaC24H21BrN2OS
Molecular Weight465.42 g/mol
Exact Mass464.06
IUPAC NameN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)c1
InChIInChI=1S/C24H21BrN2OS/c1-16-5-4-6-18(15-16)24(28)26-13-14-29-23-20-7-2-3-8-21(20)27-22(23)17-9-11-19(25)12-10-17/h2-12,15,27H,13-14H2,1H3,(H,26,28)
InChIKeyXQXANUOYDSDZSA-UHFFFAOYSA-N
XLogP6.43
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 56.43
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

3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4140285
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
CID 4107374
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547
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]-4-ethoxybenzamide
CID 4277956
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
CID 4168782
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 3370297
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-5-chloro-2-methoxybenzamide
CID 3513264
2-chloro-6-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 5183643

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide (CID 3348721) is N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)c1.
What is the InChIKey of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide?
The InChIKey is XQXANUOYDSDZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2OS/c1-16-5-4-6-18(15-16)24(28)26-13-14-29-23-20-7-2-3-8-21(20)27-22(23)17-9-11-19(25)12-10-17/h2-12,15,27H,13-14H2,1H3,(H,26,28).
What are the key properties of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide?
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide has a molecular weight of 465.42 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 3348721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).