(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C20H19N5OS — CID 9407831

IUPAC(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19N5OS/c1-12-8-10-15(11-9-12)25-20(22-23-24-25)27-14(3)19(26)18-13(2)21-17-7-5-4-6-16(17)18/h4-11,14,21H,1-3H3/t14-/m0/s1
InChIKeySZYTUKUYYJMHCI-AWEZNQCLSA-N
MW377.47 g/mol
LogP4.12
Rot. Bonds5

About (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 9407831) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID9407831
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19N5OS/c1-12-8-10-15(11-9-12)25-20(22-23-24-25)27-14(3)19(26)18-13(2)21-17-7-5-4-6-16(17)18/h4-11,14,21H,1-3H3/t14-/m0/s1
InChIKeySZYTUKUYYJMHCI-AWEZNQCLSA-N
XLogP4.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 46572780
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9464726
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
1-(2-methyl-1H-indol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 722189
N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide
CID 4901087
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263044
(2S)-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 41312479
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7625622
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4898290
(2R)-1-(4-ethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407742
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2608416

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 9407831) is (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is SZYTUKUYYJMHCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-12-8-10-15(11-9-12)25-20(22-23-24-25)27-14(3)19(26)18-13(2)21-17-7-5-4-6-16(17)18/h4-11,14,21H,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 377.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 9407831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).