2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

C21H23N5OS — CID 43026910

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)N2c3ccccc3CC2C)c1C
InChIInChI=1S/C21H23N5OS/c1-13-8-7-11-18(15(13)3)26-21(22-23-24-26)28-16(4)20(27)25-14(2)12-17-9-5-6-10-19(17)25/h5-11,14,16H,12H2,1-4H3
InChIKeyVNCRWJTVFSQUDY-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.74
Rot. Bonds4

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 43026910) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID43026910
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)N2c3ccccc3CC2C)c1C
InChIInChI=1S/C21H23N5OS/c1-13-8-7-11-18(15(13)3)26-21(22-23-24-26)28-16(4)20(27)25-14(2)12-17-9-5-6-10-19(17)25/h5-11,14,16H,12H2,1-4H3
InChIKeyVNCRWJTVFSQUDY-UHFFFAOYSA-N
XLogP3.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646738
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
CID 7365402
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7449247
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40927689
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40927691
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8797894
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7262996
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 8797844
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 42972217
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7272661
1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 75853131
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 9440720

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (CID 43026910) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is Cc1cccc(-n2nnnc2SC(C)C(=O)N2c3ccccc3CC2C)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is VNCRWJTVFSQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-13-8-7-11-18(15(13)3)26-21(22-23-24-26)28-16(4)20(27)25-14(2)12-17-9-5-6-10-19(17)25/h5-11,14,16H,12H2,1-4H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 393.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 43026910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).