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

C28H29N3O3S — CID 5066288

IUPACN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C28H29N3O3S/c1-19-12-13-23(20(2)16-19)30-27(32)18-35-26-17-31(24-10-6-4-8-21(24)26)15-14-29-28(33)22-9-5-7-11-25(22)34-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyQOEIHCYCEYVEHX-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.43
Rot. Bonds9

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

N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide (PubChem CID 5066288) 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]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
PubChem CID5066288
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C28H29N3O3S/c1-19-12-13-23(20(2)16-19)30-27(32)18-35-26-17-31(24-10-6-4-8-21(24)26)15-14-29-28(33)22-9-5-7-11-25(22)34-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyQOEIHCYCEYVEHX-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-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 4557497
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 4301484
2-methoxy-N-[2-[3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 41050435
N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 3624347
N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 5105743
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 5123162
N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
CID 3321979
N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4084511

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide (CID 5066288) is N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2ccc(C)cc2C)c2ccccc21.
What is the InChIKey of N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide?
The InChIKey is QOEIHCYCEYVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19-12-13-23(20(2)16-19)30-27(32)18-35-26-17-31(24-10-6-4-8-21(24)26)15-14-29-28(33)22-9-5-7-11-25(22)34-3/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]-2-methoxybenzamide?
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-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]-2-methoxybenzamide is sourced from PubChem (CID 5066288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).