2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate

C22H25N5O2S — CID 10323547

IUPAC2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCCSCC)cc1
InChIInChI=1S/C22H25N5O2S/c1-2-30-10-9-29-19(28)12-17-16-8-7-15(22(25)26)11-18(16)27-20(17)13-3-5-14(6-4-13)21(23)24/h3-8,11,27H,2,9-10,12H2,1H3,(H3,23,24)(H3,25,26)
InChIKeyAVVNSKIVKCUPOR-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.24
Rot. Bonds9

About 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate

2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate (PubChem CID 10323547) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate
PubChem CID10323547
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCCSCC)cc1
InChIInChI=1S/C22H25N5O2S/c1-2-30-10-9-29-19(28)12-17-16-8-7-15(22(25)26)11-18(16)27-20(17)13-3-5-14(6-4-13)21(23)24/h3-8,11,27H,2,9-10,12H2,1H3,(H3,23,24)(H3,25,26)
InChIKeyAVVNSKIVKCUPOR-UHFFFAOYSA-N
XLogP3.24
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate?
The IUPAC name of 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate (CID 10323547) is 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate?
The canonical SMILES for 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate is [H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCCSCC)cc1.
What is the InChIKey of 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate?
The InChIKey is AVVNSKIVKCUPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-30-10-9-29-19(28)12-17-16-8-7-15(22(25)26)11-18(16)27-20(17)13-3-5-14(6-4-13)21(23)24/h3-8,11,27H,2,9-10,12H2,1H3,(H3,23,24)(H3,25,26).
What are the key properties of 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate?
2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate has a molecular weight of 423.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 10323547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).