N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

C19H16ClFN6OS — CID 4971831

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1F)NCCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClFN6OS/c20-13-5-6-16-14(9-13)12(10-23-16)7-8-22-18(28)11-29-19-24-25-26-27(19)17-4-2-1-3-15(17)21/h1-6,9-10,23H,7-8,11H2,(H,22,28)
InChIKeyAFEDOHYIFDQYPA-UHFFFAOYSA-N
MW430.90 g/mol
LogP3.39
Rot. Bonds7

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4971831) has the molecular formula C19H16ClFN6OS and a molecular weight of 430.90 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4971831
Molecular FormulaC19H16ClFN6OS
Molecular Weight430.90 g/mol
Exact Mass430.08
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1F)NCCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClFN6OS/c20-13-5-6-16-14(9-13)12(10-23-16)7-8-22-18(28)11-29-19-24-25-26-27(19)17-4-2-1-3-15(17)21/h1-6,9-10,23H,7-8,11H2,(H,22,28)
InChIKeyAFEDOHYIFDQYPA-UHFFFAOYSA-N
XLogP3.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-(1-phenyl-1H-tetraazol-5-yl)-1H-indole
CID 406791
2-{[4-allyl-5-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 1047097
N-benzyl-2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1255923
2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1H-indol-3-ylmethylidene]acetohydrazide
CID 135498010
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
CID 135558533
4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-6-chloro-1H-quinolin-2-one
CID 155540460
3-(5-((2-chloro-6-fluorobenzyl)thio)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)-1H-indole
CID 3651032
N-(2-chlorobenzyl)-2-((4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 4128403
2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(2,4-difluorophenyl)acetamide
CID 4569882
2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 4601779
2-((4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(piperidin-1-yl)ethanone
CID 4648609
6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24795583

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 4971831) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1F)NCCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is AFEDOHYIFDQYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6OS/c20-13-5-6-16-14(9-13)12(10-23-16)7-8-22-18(28)11-29-19-24-25-26-27(19)17-4-2-1-3-15(17)21/h1-6,9-10,23H,7-8,11H2,(H,22,28).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 430.90 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4971831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).