2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C26H23Cl2N3O3S — CID 4215918

IUPAC2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3Cl)c3ccccc23)cc1
InChIInChI=1S/C26H23Cl2N3O3S/c1-34-19-9-7-18(8-10-19)30-25(32)16-35-24-15-31(23-5-3-2-4-21(23)24)13-12-29-26(33)20-11-6-17(27)14-22(20)28/h2-11,14-15H,12-13,16H2,1H3,(H,29,33)(H,30,32)
InChIKeyQVJXYGAZPBGBIO-UHFFFAOYSA-N
MW528.46 g/mol
LogP6.12
Rot. Bonds9

About 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4215918) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4215918
Molecular FormulaC26H23Cl2N3O3S
Molecular Weight528.46 g/mol
Exact Mass527.08
IUPAC Name2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3Cl)c3ccccc23)cc1
InChIInChI=1S/C26H23Cl2N3O3S/c1-34-19-9-7-18(8-10-19)30-25(32)16-35-24-15-31(23-5-3-2-4-21(23)24)13-12-29-26(33)20-11-6-17(27)14-22(20)28/h2-11,14-15H,12-13,16H2,1H3,(H,29,33)(H,30,32)
InChIKeyQVJXYGAZPBGBIO-UHFFFAOYSA-N
XLogP6.12
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847
2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 3470525
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532
2,4-dichloro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4604069
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 3559364
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
CID 3528816
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-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 3275644
N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4623211

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4215918) is 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3Cl)c3ccccc23)cc1.
What is the InChIKey of 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is QVJXYGAZPBGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-34-19-9-7-18(8-10-19)30-25(32)16-35-24-15-31(23-5-3-2-4-21(23)24)13-12-29-26(33)20-11-6-17(27)14-22(20)28/h2-11,14-15H,12-13,16H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 528.46 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4215918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).