(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one

C17H19N5O2S — CID 27193724

IUPAC(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnnn3C3CC3)ccc21
InChIInChI=1S/C17H19N5O2S/c1-10(25-17-18-19-20-22(17)14-4-5-14)16(24)13-3-6-15-12(9-13)7-8-21(15)11(2)23/h3,6,9-10,14H,4-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyPCKFWSIKECWUDS-JTQLQIEISA-N
MW357.44 g/mol
LogP2.28
Rot. Bonds5

About (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one

(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 27193724) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID27193724
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnnn3C3CC3)ccc21
InChIInChI=1S/C17H19N5O2S/c1-10(25-17-18-19-20-22(17)14-4-5-14)16(24)13-3-6-15-12(9-13)7-8-21(15)11(2)23/h3,6,9-10,14H,4-5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyPCKFWSIKECWUDS-JTQLQIEISA-N
XLogP2.28
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 26201915
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 27349057
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
CID 16570689
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 51113371
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24527933
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propan-1-one
CID 42952445
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798460
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17454497
2-[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33346683
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46644863

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one (CID 27193724) is (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one is CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnnn3C3CC3)ccc21.
What is the InChIKey of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is PCKFWSIKECWUDS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-10(25-17-18-19-20-22(17)14-4-5-14)16(24)13-3-6-15-12(9-13)7-8-21(15)11(2)23/h3,6,9-10,14H,4-5,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one?
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 357.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 27193724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).