(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C20H21N5OS — CID 7646738

IUPAC(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccccc1-n1nnnc1S[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H21N5OS/c1-13-8-4-6-10-17(13)25-20(21-22-23-25)27-15(3)19(26)24-14(2)12-16-9-5-7-11-18(16)24/h4-11,14-15H,12H2,1-3H3/t14-,15+/m0/s1
InChIKeyNXSSUXVQUXHCRA-LSDHHAIUSA-N
MW379.49 g/mol
LogP3.43
Rot. Bonds4

About (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 7646738) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID7646738
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccccc1-n1nnnc1S[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H21N5OS/c1-13-8-4-6-10-17(13)25-20(21-22-23-25)27-15(3)19(26)24-14(2)12-16-9-5-7-11-18(16)24/h4-11,14-15H,12H2,1-3H3/t14-,15+/m0/s1
InChIKeyNXSSUXVQUXHCRA-LSDHHAIUSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 40927689
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CID 40927691
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
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(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
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(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7273226
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 42972217
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7418033

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 7646738) is (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is NXSSUXVQUXHCRA-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13-8-4-6-10-17(13)25-20(21-22-23-25)27-15(3)19(26)24-14(2)12-16-9-5-7-11-18(16)24/h4-11,14-15H,12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 379.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 7646738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).