benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate

C26H25FN4O3S — CID 171771355

IUPACbenzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate
SMILES[H]/N=C(\N)c1cccc(Oc2c(F)cc3[nH]ccc3c2SCCN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H25FN4O3S/c1-31(26(32)33-16-17-6-3-2-4-7-17)12-13-35-24-20-10-11-30-22(20)15-21(27)23(24)34-19-9-5-8-18(14-19)25(28)29/h2-11,14-15,30H,12-13,16H2,1H3,(H3,28,29)
InChIKeyPRYSLBWPVJXMCZ-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.74
Rot. Bonds9

About benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate

benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate (PubChem CID 171771355) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate
PubChem CID171771355
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Namebenzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate
SMILES[H]/N=C(\N)c1cccc(Oc2c(F)cc3[nH]ccc3c2SCCN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H25FN4O3S/c1-31(26(32)33-16-17-6-3-2-4-7-17)12-13-35-24-20-10-11-30-22(20)15-21(27)23(24)34-19-9-5-8-18(14-19)25(28)29/h2-11,14-15,30H,12-13,16H2,1H3,(H3,28,29)
InChIKeyPRYSLBWPVJXMCZ-UHFFFAOYSA-N
XLogP5.74
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate (CID 171771355) is benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate is [H]/N=C(\N)c1cccc(Oc2c(F)cc3[nH]ccc3c2SCCN(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate?
The InChIKey is PRYSLBWPVJXMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-31(26(32)33-16-17-6-3-2-4-7-17)12-13-35-24-20-10-11-30-22(20)15-21(27)23(24)34-19-9-5-8-18(14-19)25(28)29/h2-11,14-15,30H,12-13,16H2,1H3,(H3,28,29).
What are the key properties of benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate?
benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate has a molecular weight of 492.58 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 171771355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).