(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one

C16H19N5O2S — CID 95599603

IUPAC(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)[S@](=O)Cc1nnnn1C1CC1
InChIInChI=1S/C16H19N5O2S/c1-11(16(22)20-9-8-12-4-2-3-5-14(12)20)24(23)10-15-17-18-19-21(15)13-6-7-13/h2-5,11,13H,6-10H2,1H3/t11-,24+/m0/s1
InChIKeyXONWPSCUNSVQON-APXPCNQMSA-N
MW345.43 g/mol
LogP1.23
Rot. Bonds5

About (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one

(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 95599603) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID95599603
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)[S@](=O)Cc1nnnn1C1CC1
InChIInChI=1S/C16H19N5O2S/c1-11(16(22)20-9-8-12-4-2-3-5-14(12)20)24(23)10-15-17-18-19-21(15)13-6-7-13/h2-5,11,13H,6-10H2,1H3/t11-,24+/m0/s1
InChIKeyXONWPSCUNSVQON-APXPCNQMSA-N
XLogP1.23
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 51947031
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
CID 95599290
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(2-methylphenyl)methylsulfinyl]propan-1-one
CID 95599288
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(S)-(4-fluorophenyl)methylsulfinyl]propan-1-one
CID 95599642
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
1-(2,3-dihydroindol-1-yl)-2-[(S)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
CID 95571893
1-(2,3-dihydroindol-1-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
CID 56808144
1-(2,3-dihydroindol-1-yl)-2-[(R)-(1-phenyltetrazol-5-yl)methylsulfinyl]ethanone
CID 95571892
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348089
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-2-phenylpentan-1-one
CID 135054054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 95599603) is (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2ccccc21)[S@](=O)Cc1nnnn1C1CC1.
What is the InChIKey of (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is XONWPSCUNSVQON-APXPCNQMSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11(16(22)20-9-8-12-4-2-3-5-14(12)20)24(23)10-15-17-18-19-21(15)13-6-7-13/h2-5,11,13H,6-10H2,1H3/t11-,24+/m0/s1.
What are the key properties of (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 345.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 95599603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).