N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide

C21H17FN2O2S — CID 2052918

IUPACN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide
SMILESO=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccco1
InChIInChI=1S/C21H17FN2O2S/c22-15-9-7-14(8-10-15)19-20(16-4-1-2-5-17(16)24-19)27-13-11-23-21(25)18-6-3-12-26-18/h1-10,12,24H,11,13H2,(H,23,25)
InChIKeyVAWXEDJRRZKGHC-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.09
Rot. Bonds6

About N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide

N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide (PubChem CID 2052918) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide
PubChem CID2052918
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide
SMILESO=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccco1
InChIInChI=1S/C21H17FN2O2S/c22-15-9-7-14(8-10-15)19-20(16-4-1-2-5-17(16)24-19)27-13-11-23-21(25)18-6-3-12-26-18/h1-10,12,24H,11,13H2,(H,23,25)
InChIKeyVAWXEDJRRZKGHC-UHFFFAOYSA-N
XLogP5.09
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.09
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-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide (CID 2052918) is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide is O=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccco1.
What is the InChIKey of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide?
The InChIKey is VAWXEDJRRZKGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-15-9-7-14(8-10-15)19-20(16-4-1-2-5-17(16)24-19)27-13-11-23-21(25)18-6-3-12-26-18/h1-10,12,24H,11,13H2,(H,23,25).
What are the key properties of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide?
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 2052918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).