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

C14H17N5OS — CID 7365402

IUPAC(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1C)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C14H17N5OS/c1-9-8-11-6-4-5-7-12(11)19(9)13(20)10(2)21-14-15-16-17-18(14)3/h4-7,9-10H,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyCEJQASOWCYIFSY-ZJUUUORDSA-N
MW303.39 g/mol
LogP1.67
Rot. Bonds3

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

(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 7365402) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID7365402
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnnn1C)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C14H17N5OS/c1-9-8-11-6-4-5-7-12(11)19(9)13(20)10(2)21-14-15-16-17-18(14)3/h4-7,9-10H,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyCEJQASOWCYIFSY-ZJUUUORDSA-N
XLogP1.67
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646738
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 43026910
(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
(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
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
CID 97024890
(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
(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
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 42976936
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-2-ylsulfanylpropan-1-one
CID 41299266
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 2097604

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one (CID 7365402) is (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one is C[C@H](Sc1nnnn1C)C(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is CEJQASOWCYIFSY-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9-8-11-6-4-5-7-12(11)19(9)13(20)10(2)21-14-15-16-17-18(14)3/h4-7,9-10H,8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 303.39 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7365402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).