N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide

C27H27N3O2S — CID 4199283

IUPACN-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1C
InChIInChI=1S/C27H27N3O2S/c1-19-12-13-21(16-20(19)2)27(32)28-14-15-30-17-25(23-10-6-7-11-24(23)30)33-18-26(31)29-22-8-4-3-5-9-22/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZWZIFLNNMTVWOD-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.42
Rot. Bonds8

About N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide

N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 4199283) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
PubChem CID4199283
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1C
InChIInChI=1S/C27H27N3O2S/c1-19-12-13-21(16-20(19)2)27(32)28-14-15-30-17-25(23-10-6-7-11-24(23)30)33-18-26(31)29-22-8-4-3-5-9-22/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZWZIFLNNMTVWOD-UHFFFAOYSA-N
XLogP5.42
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4623211
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 5080057
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 3275644
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 3400592
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4096729
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 3559364
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide (CID 4199283) is N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1C.
What is the InChIKey of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
The InChIKey is ZWZIFLNNMTVWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-19-12-13-21(16-20(19)2)27(32)28-14-15-30-17-25(23-10-6-7-11-24(23)30)33-18-26(31)29-22-8-4-3-5-9-22/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 457.60 g/mol, XLogP of 5.42, 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-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 4199283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).