2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide

C22H23FN6O2S — CID 4894587

IUPAC2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
SMILESCCOc1ccc(-n2nnnc2SC(C)C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C22H23FN6O2S/c1-3-31-18-7-5-17(6-8-18)29-22(26-27-28-29)32-14(2)21(30)24-11-10-15-13-25-20-9-4-16(23)12-19(15)20/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,24,30)
InChIKeyDNEQJEOTKLOSSU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.52
Rot. Bonds9

About 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide

2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (PubChem CID 4894587) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
PubChem CID4894587
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
SMILESCCOc1ccc(-n2nnnc2SC(C)C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C22H23FN6O2S/c1-3-31-18-7-5-17(6-8-18)29-22(26-27-28-29)32-14(2)21(30)24-11-10-15-13-25-20-9-4-16(23)12-19(15)20/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,24,30)
InChIKeyDNEQJEOTKLOSSU-UHFFFAOYSA-N
XLogP3.52
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (CID 4894587) is 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is CCOc1ccc(-n2nnnc2SC(C)C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is DNEQJEOTKLOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-3-31-18-7-5-17(6-8-18)29-22(26-27-28-29)32-14(2)21(30)24-11-10-15-13-25-20-9-4-16(23)12-19(15)20/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,24,30).
What are the key properties of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 454.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 4894587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).