tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate

C21H32N2O3S — CID 70159317

IUPACtert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](CN1CCc2ccc(C3(O)CCSCC3)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O3S/c1-15(22-19(24)26-20(2,3)4)14-23-10-7-16-5-6-17(13-18(16)23)21(25)8-11-27-12-9-21/h5-6,13,15,25H,7-12,14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyTWNSMXNFUDFUAV-HNNXBMFYSA-N
MW392.57 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (PubChem CID 70159317) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
PubChem CID70159317
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Nametert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](CN1CCc2ccc(C3(O)CCSCC3)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O3S/c1-15(22-19(24)26-20(2,3)4)14-23-10-7-16-5-6-17(13-18(16)23)21(25)8-11-27-12-9-21/h5-6,13,15,25H,7-12,14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyTWNSMXNFUDFUAV-HNNXBMFYSA-N
XLogP3.68
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid
CID 70160472
tert-butyl N-[(2S)-1-(5-fluoro-6-methyl-2,3-dihydroindol-1-yl)propan-2-yl]carbamate
CID 70159519
tert-butyl N-[1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
CID 22612719
tert-butyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 63789574
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
tert-butyl N-[2-(6-hydroxy-2,3-dihydroindol-1-yl)ethyl]carbamate
CID 143796003
tert-butyl N-[1-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)propan-2-yl]carbamate
CID 175178834
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
CID 175531214
3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309123
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propyl-2,3-dihydroindol-5-yl)propanoic acid
CID 170881630
tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
CID 170603919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (CID 70159317) is tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is C[C@@H](CN1CCc2ccc(C3(O)CCSCC3)cc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The InChIKey is TWNSMXNFUDFUAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15(22-19(24)26-20(2,3)4)14-23-10-7-16-5-6-17(13-18(16)23)21(25)8-11-27-12-9-21/h5-6,13,15,25H,7-12,14H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate has a molecular weight of 392.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[6-(4-hydroxythian-4-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 70159317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).