N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide

C26H24ClN3O2S — CID 3275644

IUPACN-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cccc(Cl)c3)c3ccccc32)cc1
InChIInChI=1S/C26H24ClN3O2S/c1-18-9-11-19(12-10-18)26(32)28-13-14-30-16-24(22-7-2-3-8-23(22)30)33-17-25(31)29-21-6-4-5-20(27)15-21/h2-12,15-16H,13-14,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyMPYVEADTLCIBEE-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.76
Rot. Bonds8

About N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide

N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide (PubChem CID 3275644) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
PubChem CID3275644
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC NameN-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cccc(Cl)c3)c3ccccc32)cc1
InChIInChI=1S/C26H24ClN3O2S/c1-18-9-11-19(12-10-18)26(32)28-13-14-30-16-24(22-7-2-3-8-23(22)30)33-17-25(31)29-21-6-4-5-20(27)15-21/h2-12,15-16H,13-14,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyMPYVEADTLCIBEE-UHFFFAOYSA-N
XLogP5.76
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide
CID 5003146
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4623211
4-methyl-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4244757
4-chloro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3575228
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
CID 3528816
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532
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-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide (CID 3275644) is N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cccc(Cl)c3)c3ccccc32)cc1.
What is the InChIKey of N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
The InChIKey is MPYVEADTLCIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-18-9-11-19(12-10-18)26(32)28-13-14-30-16-24(22-7-2-3-8-23(22)30)33-17-25(31)29-21-6-4-5-20(27)15-21/h2-12,15-16H,13-14,17H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide has a molecular weight of 478.02 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 3275644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).