tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate

C19H28N2O2S — CID 113255334

IUPACtert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CNC3CCCSC3)c21
InChIInChI=1S/C19H28N2O2S/c1-19(2,3)23-18(22)21-10-9-14-6-4-7-15(17(14)21)12-20-16-8-5-11-24-13-16/h4,6-7,16,20H,5,8-13H2,1-3H3
InChIKeyJRMXCVXQNHLAGQ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 113255334) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID113255334
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Nametert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(CNC3CCCSC3)c21
InChIInChI=1S/C19H28N2O2S/c1-19(2,3)23-18(22)21-10-9-14-6-4-7-15(17(14)21)12-20-16-8-5-11-24-13-16/h4,6-7,16,20H,5,8-13H2,1-3H3
InChIKeyJRMXCVXQNHLAGQ-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-[(thiolan-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103926199
tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255300
tert-butyl 7-[[(2-methylcyclopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103752973
tert-butyl 8-[[(3-methylcyclobutyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113467134
tert-butyl 7-[[(5-oxopyrrolidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 114155316
tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
tert-butyl 7-[(2-methylbutan-2-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103761026
tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103761054
tert-butyl 7-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255278
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate (CID 113255334) is tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(CNC3CCCSC3)c21.
What is the InChIKey of tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is JRMXCVXQNHLAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-19(2,3)23-18(22)21-10-9-14-6-4-7-15(17(14)21)12-20-16-8-5-11-24-13-16/h4,6-7,16,20H,5,8-13H2,1-3H3.
What are the key properties of tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 348.51 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 113255334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).