N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide

C28H23ClN2O2S — CID 4610166

IUPACN-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H23ClN2O2S/c29-22-12-9-20(10-13-22)27-28(24-7-3-4-8-25(24)31-27)34-16-15-30-26(32)18-33-23-14-11-19-5-1-2-6-21(19)17-23/h1-14,17,31H,15-16,18H2,(H,30,32)
InChIKeyBKEUMTHURROIIX-UHFFFAOYSA-N
MW487.02 g/mol
LogP6.93
Rot. Bonds8

About N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide

N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide (PubChem CID 4610166) has the molecular formula C28H23ClN2O2S and a molecular weight of 487.02 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide
PubChem CID4610166
Molecular FormulaC28H23ClN2O2S
Molecular Weight487.02 g/mol
Exact Mass486.12
IUPAC NameN-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H23ClN2O2S/c29-22-12-9-20(10-13-22)27-28(24-7-3-4-8-25(24)31-27)34-16-15-30-26(32)18-33-23-14-11-19-5-1-2-6-21(19)17-23/h1-14,17,31H,15-16,18H2,(H,30,32)
InChIKeyBKEUMTHURROIIX-UHFFFAOYSA-N
XLogP6.93
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide (CID 4610166) is N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide is O=C(COc1ccc2ccccc2c1)NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide?
The InChIKey is BKEUMTHURROIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O2S/c29-22-12-9-20(10-13-22)27-28(24-7-3-4-8-25(24)31-27)34-16-15-30-26(32)18-33-23-14-11-19-5-1-2-6-21(19)17-23/h1-14,17,31H,15-16,18H2,(H,30,32).
What are the key properties of N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide?
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide has a molecular weight of 487.02 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 4610166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).