N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C26H25N7O2S — CID 31905935

IUPACN-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C26H25N7O2S/c1-2-35-23-15-9-8-14-22(23)33-26(29-30-31-33)36-17-24(34)28-25-20(16-27)19-12-6-7-13-21(19)32(25)18-10-4-3-5-11-18/h3-5,8-11,14-15H,2,6-7,12-13,17H2,1H3,(H,28,34)
InChIKeyYXVDOKNKDLXNGX-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.33
Rot. Bonds8

About N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 31905935) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID31905935
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC NameN-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C26H25N7O2S/c1-2-35-23-15-9-8-14-22(23)33-26(29-30-31-33)36-17-24(34)28-25-20(16-27)19-12-6-7-13-21(19)32(25)18-10-4-3-5-11-18/h3-5,8-11,14-15H,2,6-7,12-13,17H2,1H3,(H,28,34)
InChIKeyYXVDOKNKDLXNGX-UHFFFAOYSA-N
XLogP4.33
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595824
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31905963
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24521077
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595768
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide
CID 31905556
N-(3-cyanophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614143
N-(4-acetamidophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16537052
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27160013
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536000
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16599531
N-(2-chlorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614104
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 39537783

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 31905935) is N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is CCOc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2.
What is the InChIKey of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is YXVDOKNKDLXNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-2-35-23-15-9-8-14-22(23)33-26(29-30-31-33)36-17-24(34)28-25-20(16-27)19-12-6-7-13-21(19)32(25)18-10-4-3-5-11-18/h3-5,8-11,14-15H,2,6-7,12-13,17H2,1H3,(H,28,34).
What are the key properties of N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 499.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 31905935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).