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

C25H23BrN2O2S — CID 4277956

IUPACN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-2-30-20-13-9-18(10-14-20)25(29)27-15-16-31-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,2,15-16H2,1H3,(H,27,29)
InChIKeyMMEXADARJOFAPC-UHFFFAOYSA-N
MW495.44 g/mol
LogP6.52
Rot. Bonds8

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

N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide (PubChem CID 4277956) has the molecular formula C25H23BrN2O2S and a molecular weight of 495.44 g/mol. Its IUPAC name is N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
PubChem CID4277956
Molecular FormulaC25H23BrN2O2S
Molecular Weight495.44 g/mol
Exact Mass494.07
IUPAC NameN-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-2-30-20-13-9-18(10-14-20)25(29)27-15-16-31-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,2,15-16H2,1H3,(H,27,29)
InChIKeyMMEXADARJOFAPC-UHFFFAOYSA-N
XLogP6.52
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4054289
3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4140285
2-(4-ethoxyphenyl)-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 3336028
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]-3-methylbenzamide
CID 3348721
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
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
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]-5-chloro-2-methoxybenzamide
CID 3513264
2-ethoxy-N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]naphthalene-1-carboxamide
CID 3468049
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 2156545

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide?
The IUPAC name of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide (CID 4277956) is N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCCSc2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide?
The InChIKey is MMEXADARJOFAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2S/c1-2-30-20-13-9-18(10-14-20)25(29)27-15-16-31-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,2,15-16H2,1H3,(H,27,29).
What are the key properties of N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide?
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide has a molecular weight of 495.44 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide is sourced from PubChem (CID 4277956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).