N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide

C25H23BrN2O2S — CID 4118280

IUPACN-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCc3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-30-21-12-8-19(9-13-21)25(29)27-14-15-28-16-24(22-4-2-3-5-23(22)28)31-17-18-6-10-20(26)11-7-18/h2-13,16H,14-15,17H2,1H3,(H,27,29)
InChIKeyFQRHANHUMJBSQG-UHFFFAOYSA-N
MW495.44 g/mol
LogP6.13
Rot. Bonds8

About N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide

N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide (PubChem CID 4118280) has the molecular formula C25H23BrN2O2S and a molecular weight of 495.44 g/mol. Its IUPAC name is N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide
PubChem CID4118280
Molecular FormulaC25H23BrN2O2S
Molecular Weight495.44 g/mol
Exact Mass494.07
IUPAC NameN-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCc3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-30-21-12-8-19(9-13-21)25(29)27-14-15-28-16-24(22-4-2-3-5-23(22)28)31-17-18-6-10-20(26)11-7-18/h2-13,16H,14-15,17H2,1H3,(H,27,29)
InChIKeyFQRHANHUMJBSQG-UHFFFAOYSA-N
XLogP6.13
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847
N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
4-methoxy-N-[2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethyl]benzamide
CID 3351857
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4576485
N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3335860
N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4096729
4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3528815
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide
CID 4581516
2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4215918

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide (CID 4118280) is N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCc3ccc(Br)cc3)c3ccccc32)cc1.
What is the InChIKey of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide?
The InChIKey is FQRHANHUMJBSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O2S/c1-30-21-12-8-19(9-13-21)25(29)27-14-15-28-16-24(22-4-2-3-5-23(22)28)31-17-18-6-10-20(26)11-7-18/h2-13,16H,14-15,17H2,1H3,(H,27,29).
What are the key properties of N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide?
N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide has a molecular weight of 495.44 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 4118280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).