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

C16H19N5O3S — CID 51947031

IUPAC(2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)S(=O)(=O)Cc1nnnn1C1CC1
InChIInChI=1S/C16H19N5O3S/c1-11(16(22)20-9-8-12-4-2-3-5-14(12)20)25(23,24)10-15-17-18-19-21(15)13-6-7-13/h2-5,11,13H,6-10H2,1H3/t11-/m0/s1
InChIKeyZAXDWYJHRXSZJX-NSHDSACASA-N
MW361.43 g/mol
LogP0.90
Rot. Bonds5

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

(2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 51947031) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID51947031
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name(2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2ccccc21)S(=O)(=O)Cc1nnnn1C1CC1
InChIInChI=1S/C16H19N5O3S/c1-11(16(22)20-9-8-12-4-2-3-5-14(12)20)25(23,24)10-15-17-18-19-21(15)13-6-7-13/h2-5,11,13H,6-10H2,1H3/t11-/m0/s1
InChIKeyZAXDWYJHRXSZJX-NSHDSACASA-N
XLogP0.90
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(R)-(1-cyclopropyltetrazol-5-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 95599603
(2R)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-N-(2-methylbutan-2-yl)propanamide
CID 94021049
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110351776
N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]propane-1-sulfonamide
CID 110351767
(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-2-phenylpentan-1-one
CID 135054054
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813
N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]thiophene-2-sulfonamide
CID 110351772
2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 47565639
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 110348973
methyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351760
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 51947031) is (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2ccccc21)S(=O)(=O)Cc1nnnn1C1CC1.
What is the InChIKey of (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is ZAXDWYJHRXSZJX-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-11(16(22)20-9-8-12-4-2-3-5-14(12)20)25(23,24)10-15-17-18-19-21(15)13-6-7-13/h2-5,11,13H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
(2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 361.43 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 51947031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).