N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide

C26H24BrN3O3S — CID 4141847

IUPACN-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H24BrN3O3S/c1-33-21-12-6-18(7-13-21)26(32)28-14-15-30-16-24(22-4-2-3-5-23(22)30)34-17-25(31)29-20-10-8-19(27)9-11-20/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyBBFDGWMTRBSTSN-UHFFFAOYSA-N
MW538.47 g/mol
LogP5.57
Rot. Bonds9

About N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide

N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide (PubChem CID 4141847) has the molecular formula C26H24BrN3O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
PubChem CID4141847
Molecular FormulaC26H24BrN3O3S
Molecular Weight538.47 g/mol
Exact Mass537.07
IUPAC NameN-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H24BrN3O3S/c1-33-21-12-6-18(7-13-21)26(32)28-14-15-30-16-24(22-4-2-3-5-23(22)30)34-17-25(31)29-20-10-8-19(27)9-11-20/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyBBFDGWMTRBSTSN-UHFFFAOYSA-N
XLogP5.57
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-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-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide
CID 4118280
N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4096729
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4215918
4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4649359
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
4-methoxy-N-[2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethyl]benzamide
CID 3351857
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
CID 3528816
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 3559364

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide (CID 4141847) is N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(Br)cc3)c3ccccc32)cc1.
What is the InChIKey of N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The InChIKey is BBFDGWMTRBSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O3S/c1-33-21-12-6-18(7-13-21)26(32)28-14-15-30-16-24(22-4-2-3-5-23(22)30)34-17-25(31)29-20-10-8-19(27)9-11-20/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide has a molecular weight of 538.47 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 4141847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).