ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate

C21H21N3O4S — CID 4589750

IUPACethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
SMILES[H]/N=C(\N)SCc1c(C(=O)OCC)c2cc(OC(C)=O)ccc2n1-c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-27-20(26)19-16-11-15(28-13(2)25)9-10-17(16)24(14-7-5-4-6-8-14)18(19)12-29-21(22)23/h4-11H,3,12H2,1-2H3,(H3,22,23)
InChIKeySLVNTUFZDRGFJZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.86
Rot. Bonds6

About ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate

ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate (PubChem CID 4589750) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
PubChem CID4589750
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
SMILES[H]/N=C(\N)SCc1c(C(=O)OCC)c2cc(OC(C)=O)ccc2n1-c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-27-20(26)19-16-11-15(28-13(2)25)9-10-17(16)24(14-7-5-4-6-8-14)18(19)12-29-21(22)23/h4-11H,3,12H2,1-2H3,(H3,22,23)
InChIKeySLVNTUFZDRGFJZ-UHFFFAOYSA-N
XLogP3.86
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

butyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
CID 2846970
ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide
CID 53314539
ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 4916799
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
CID 44662074
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365
ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
CID 5085968
ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
CID 170071224
ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
CID 10038677
2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
CID 66657621
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate (CID 4589750) is ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate is [H]/N=C(\N)SCc1c(C(=O)OCC)c2cc(OC(C)=O)ccc2n1-c1ccccc1.
What is the InChIKey of ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
The InChIKey is SLVNTUFZDRGFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-27-20(26)19-16-11-15(28-13(2)25)9-10-17(16)24(14-7-5-4-6-8-14)18(19)12-29-21(22)23/h4-11H,3,12H2,1-2H3,(H3,22,23).
What are the key properties of ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate?
ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate is sourced from PubChem (CID 4589750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).