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

C20H18ClFN6OS — CID 4898732

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H18ClFN6OS/c1-12(30-20-25-26-27-28(20)16-5-2-14(21)3-6-16)19(29)23-9-8-13-11-24-18-7-4-15(22)10-17(13)18/h2-7,10-12,24H,8-9H2,1H3,(H,23,29)
InChIKeyCFNAAUNIHAHJDL-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.78
Rot. Bonds7

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

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (PubChem CID 4898732) has the molecular formula C20H18ClFN6OS and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
PubChem CID4898732
Molecular FormulaC20H18ClFN6OS
Molecular Weight444.92 g/mol
Exact Mass444.09
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H18ClFN6OS/c1-12(30-20-25-26-27-28(20)16-5-2-14(21)3-6-16)19(29)23-9-8-13-11-24-18-7-4-15(22)10-17(13)18/h2-7,10-12,24H,8-9H2,1H3,(H,23,29)
InChIKeyCFNAAUNIHAHJDL-UHFFFAOYSA-N
XLogP3.78
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (CID 4898732) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is CFNAAUNIHAHJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6OS/c1-12(30-20-25-26-27-28(20)16-5-2-14(21)3-6-16)19(29)23-9-8-13-11-24-18-7-4-15(22)10-17(13)18/h2-7,10-12,24H,8-9H2,1H3,(H,23,29).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 444.92 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 4898732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).