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

C28H29N3O3S — CID 5219888

IUPACN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3C)c3ccccc32)cc1
InChIInChI=1S/C28H29N3O3S/c1-19-8-13-24(20(2)16-19)30-27(32)18-35-26-17-31(25-7-5-4-6-23(25)26)15-14-29-28(33)21-9-11-22(34-3)12-10-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyKAQFUGAVJJXCHL-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.43
Rot. Bonds9

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

N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide (PubChem CID 5219888) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
PubChem CID5219888
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3C)c3ccccc32)cc1
InChIInChI=1S/C28H29N3O3S/c1-19-8-13-24(20(2)16-19)30-27(32)18-35-26-17-31(25-7-5-4-6-23(25)26)15-14-29-28(33)21-9-11-22(34-3)12-10-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyKAQFUGAVJJXCHL-UHFFFAOYSA-N
XLogP5.43
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.43
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-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 5066288
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]-2-fluorobenzamide
CID 4557497
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847
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-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3528815
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-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 3624347
N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 5123162

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide (CID 5219888) is N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3C)c3ccccc32)cc1.
What is the InChIKey of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The InChIKey is KAQFUGAVJJXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19-8-13-24(20(2)16-19)30-27(32)18-35-26-17-31(25-7-5-4-6-23(25)26)15-14-29-28(33)21-9-11-22(34-3)12-10-21/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide has a molecular weight of 487.63 g/mol, XLogP of 5.43, 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-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 5219888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).