N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide

C21H20N6O2S — CID 46572780

IUPACN-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C21H20N6O2S/c1-12-19(17-9-4-5-10-18(17)22-12)20(29)13(2)30-21-24-25-26-27(21)16-8-6-7-15(11-16)23-14(3)28/h4-11,13,22H,1-3H3,(H,23,28)
InChIKeyBGSQMKWCLMYMNG-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.77
Rot. Bonds6

About N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide

N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide (PubChem CID 46572780) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
PubChem CID46572780
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C21H20N6O2S/c1-12-19(17-9-4-5-10-18(17)22-12)20(29)13(2)30-21-24-25-26-27(21)16-8-6-7-15(11-16)23-14(3)28/h4-11,13,22H,1-3H3,(H,23,28)
InChIKeyBGSQMKWCLMYMNG-UHFFFAOYSA-N
XLogP3.77
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide with MolForge

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Related Compounds

(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407831
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-tert-butylpropanamide
CID 46572655
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 46572745
N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 55571400
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 46572602
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
CID 46572532
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 43055828
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9464726
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46572473
N-[3-[5-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 46572740
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide (CID 46572780) is N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2nnnc2SC(C)C(=O)c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The InChIKey is BGSQMKWCLMYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-12-19(17-9-4-5-10-18(17)22-12)20(29)13(2)30-21-24-25-26-27(21)16-8-6-7-15(11-16)23-14(3)28/h4-11,13,22H,1-3H3,(H,23,28).
What are the key properties of N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 46572780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).