(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C21H20N4OS — CID 7263044

IUPAC(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-n1cnnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C21H20N4OS/c1-13-8-4-7-11-18(13)25-12-22-24-21(25)27-15(3)20(26)19-14(2)23-17-10-6-5-9-16(17)19/h4-12,15,23H,1-3H3/t15-/m1/s1
InChIKeyOWVZXOCWWWKWME-OAHLLOKOSA-N
MW376.49 g/mol
LogP4.73
Rot. Bonds5

About (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7263044) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7263044
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-n1cnnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C21H20N4OS/c1-13-8-4-7-11-18(13)25-12-22-24-21(25)27-15(3)20(26)19-14(2)23-17-10-6-5-9-16(17)19/h4-12,15,23H,1-3H3/t15-/m1/s1
InChIKeyOWVZXOCWWWKWME-OAHLLOKOSA-N
XLogP4.73
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7263044) is (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccccc1-n1cnnc1S[C@H](C)C(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is OWVZXOCWWWKWME-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-13-8-4-7-11-18(13)25-12-22-24-21(25)27-15(3)20(26)19-14(2)23-17-10-6-5-9-16(17)19/h4-12,15,23H,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 376.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7263044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).