1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C20H21N5OS — CID 18776114

IUPAC1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N2CCc3ccccc32)cc1C
InChIInChI=1S/C20H21N5OS/c1-13-8-9-17(12-14(13)2)25-20(21-22-23-25)27-15(3)19(26)24-11-10-16-6-4-5-7-18(16)24/h4-9,12,15H,10-11H2,1-3H3
InChIKeyXSKLHQDOBUTACG-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.35
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 18776114) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID18776114
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N2CCc3ccccc32)cc1C
InChIInChI=1S/C20H21N5OS/c1-13-8-9-17(12-14(13)2)25-20(21-22-23-25)27-15(3)19(26)24-11-10-16-6-4-5-7-18(16)24/h4-9,12,15H,10-11H2,1-3H3
InChIKeyXSKLHQDOBUTACG-UHFFFAOYSA-N
XLogP3.35
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2,3-dihydroindol-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7561571
N-[3-[5-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 46572740
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 46638582
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
4-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24500649
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8797894
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7556506
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865
(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7878498

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 18776114) is 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is Cc1ccc(-n2nnnc2SC(C)C(=O)N2CCc3ccccc32)cc1C.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is XSKLHQDOBUTACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13-8-9-17(12-14(13)2)25-20(21-22-23-25)27-15(3)19(26)24-11-10-16-6-4-5-7-18(16)24/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 379.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 18776114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).