tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate

C20H19BrN2O5 — CID 156895606

IUPACtert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12C(=O)c3c(N)cccc3[C@@]1(O)Oc1cc(Br)ccc12
InChIInChI=1S/C20H19BrN2O5/c1-18(2,3)28-17(25)23-19-11-8-7-10(21)9-14(11)27-20(19,26)12-5-4-6-13(22)15(12)16(19)24/h4-9,26H,22H2,1-3H3,(H,23,25)/t19-,20-/m1/s1
InChIKeyWLAWQLGRDSQSCD-WOJBJXKFSA-N
MW447.29 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate

tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate (PubChem CID 156895606) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
PubChem CID156895606
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Nametert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12C(=O)c3c(N)cccc3[C@@]1(O)Oc1cc(Br)ccc12
InChIInChI=1S/C20H19BrN2O5/c1-18(2,3)28-17(25)23-19-11-8-7-10(21)9-14(11)27-20(19,26)12-5-4-6-13(22)15(12)16(19)24/h4-9,26H,22H2,1-3H3,(H,23,25)/t19-,20-/m1/s1
InChIKeyWLAWQLGRDSQSCD-WOJBJXKFSA-N
XLogP3.19
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4bR,9bR)-1-amino-4b-hydroxy-7-[(2R)-2-methylcyclopropyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 160921442
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-methoxybenzamide
CID 86716930
[(4bR,9bR)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamic acid
CID 166790261
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-fluoropyridine-4-carboxamide
CID 86717011
N-[1-amino-4b-hydroxy-7-[(1R)-1-(2-methylcyclopropyl)ethyl]-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3,4-dimethyl-2-oxo-1H-imidazole-5-carboxamide
CID 166798215
methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208
N-[(4bS,9bS)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-5-methylsulfonyl-1H-pyrrole-2-carboxamide
CID 172566174
CID 156895593
CID 156895593
(1R)-5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 138109460
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
CID 10641332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The IUPAC name of tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate (CID 156895606) is tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate is CC(C)(C)OC(=O)N[C@]12C(=O)c3c(N)cccc3[C@@]1(O)Oc1cc(Br)ccc12.
What is the InChIKey of tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
The InChIKey is WLAWQLGRDSQSCD-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-18(2,3)28-17(25)23-19-11-8-7-10(21)9-14(11)27-20(19,26)12-5-4-6-13(22)15(12)16(19)24/h4-9,26H,22H2,1-3H3,(H,23,25)/t19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate?
tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate has a molecular weight of 447.29 g/mol, XLogP of 3.19, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4bR,9bR)-1-amino-7-bromo-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamate is sourced from PubChem (CID 156895606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).