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

C27H27N3O3S — CID 4118800

IUPACN-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
SMILESCOc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C27H27N3O3S/c1-19-10-12-20(13-11-19)27(32)28-14-15-30-17-25(23-8-3-4-9-24(23)30)34-18-26(31)29-21-6-5-7-22(16-21)33-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyQYJPJLTXRJKFFH-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.12
Rot. Bonds9

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

N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide (PubChem CID 4118800) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
PubChem CID4118800
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
SMILESCOc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C27H27N3O3S/c1-19-10-12-20(13-11-19)27(32)28-14-15-30-17-25(23-8-3-4-9-24(23)30)34-18-26(31)29-21-6-5-7-22(16-21)33-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyQYJPJLTXRJKFFH-UHFFFAOYSA-N
XLogP5.12
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.12
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-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 3275644
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 4301484
4-methyl-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4244757
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-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4623211
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 5066288

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide (CID 4118800) is N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide is COc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(C)cc3)c3ccccc23)c1.
What is the InChIKey of N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
The InChIKey is QYJPJLTXRJKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19-10-12-20(13-11-19)27(32)28-14-15-30-17-25(23-8-3-4-9-24(23)30)34-18-26(31)29-21-6-5-7-22(16-21)33-2/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-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide?
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 5.12, 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-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 4118800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).