tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate

C19H23BrN2O2S — CID 113250522

IUPACtert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CCC2NCc1cc(Br)cs1
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)24-18(23)22-14-5-6-16-12(8-14)4-7-17(16)21-10-15-9-13(20)11-25-15/h5-6,8-9,11,17,21H,4,7,10H2,1-3H3,(H,22,23)
InChIKeyHACFACIXYVRAEW-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate

tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate (PubChem CID 113250522) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate
PubChem CID113250522
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC Nametert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CCC2NCc1cc(Br)cs1
InChIInChI=1S/C19H23BrN2O2S/c1-19(2,3)24-18(23)22-14-5-6-16-12(8-14)4-7-17(16)21-10-15-9-13(20)11-25-15/h5-6,8-9,11,17,21H,4,7,10H2,1-3H3,(H,22,23)
InChIKeyHACFACIXYVRAEW-UHFFFAOYSA-N
XLogP5.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3-methylbut-2-enylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
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tert-butyl N-[1-[(2-methylpropan-2-yl)oxyamino]-2,3-dihydro-1H-inden-5-yl]carbamate
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tert-butyl N-[1-(oxetan-3-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
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tert-butyl N-[1-(4-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
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N-[4-[[[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenyl]acetamide
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tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
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tert-butyl N-[2-(aminomethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
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5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate (CID 113250522) is tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)CCC2NCc1cc(Br)cs1.
What is the InChIKey of tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate?
The InChIKey is HACFACIXYVRAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2S/c1-19(2,3)24-18(23)22-14-5-6-16-12(8-14)4-7-17(16)21-10-15-9-13(20)11-25-15/h5-6,8-9,11,17,21H,4,7,10H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate?
tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate has a molecular weight of 423.38 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]carbamate is sourced from PubChem (CID 113250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).