ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate

C28H34N4O4S — CID 3400592

IUPACethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2cn(CCNC(=O)c3ccc(C)c(C)c3)c3ccccc23)CC1
InChIInChI=1S/C28H34N4O4S/c1-4-36-28(35)31-15-13-30(14-16-31)26(33)19-37-25-18-32(24-8-6-5-7-23(24)25)12-11-29-27(34)22-10-9-20(2)21(3)17-22/h5-10,17-18H,4,11-16,19H2,1-3H3,(H,29,34)
InChIKeyISHPKNCGEUTJKD-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.08
Rot. Bonds8

About ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3400592) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3400592
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Nameethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2cn(CCNC(=O)c3ccc(C)c(C)c3)c3ccccc23)CC1
InChIInChI=1S/C28H34N4O4S/c1-4-36-28(35)31-15-13-30(14-16-31)26(33)19-37-25-18-32(24-8-6-5-7-23(24)25)12-11-29-27(34)22-10-9-20(2)21(3)17-22/h5-10,17-18H,4,11-16,19H2,1-3H3,(H,29,34)
InChIKeyISHPKNCGEUTJKD-UHFFFAOYSA-N
XLogP4.08
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 5080057
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-methoxy-N-[2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethyl]benzamide
CID 3351857
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 23827061
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 5123162
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4096729
4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3528815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate (CID 3400592) is ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2cn(CCNC(=O)c3ccc(C)c(C)c3)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is ISHPKNCGEUTJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-4-36-28(35)31-15-13-30(14-16-31)26(33)19-37-25-18-32(24-8-6-5-7-23(24)25)12-11-29-27(34)22-10-9-20(2)21(3)17-22/h5-10,17-18H,4,11-16,19H2,1-3H3,(H,29,34).
What are the key properties of ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3400592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).