tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C28H27BrN2O2 — CID 58498980

IUPACtert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc(-c3ccc4cc(Br)ccc4c3)cc2C1
InChIInChI=1S/C28H27BrN2O2/c1-28(2,3)33-27(32)31-25-14-21(25)15-26(31)24-13-20-11-18(7-9-23(20)30-24)16-4-5-19-12-22(29)8-6-17(19)10-16/h4-12,21,25-26H,13-15H2,1-3H3/t21-,25-,26+/m1/s1
InChIKeyHQFDMMXIAUNNPA-QGDZQMKYSA-N
MW503.44 g/mol
LogP7.30
Rot. Bonds2

About tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58498980) has the molecular formula C28H27BrN2O2 and a molecular weight of 503.44 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58498980
Molecular FormulaC28H27BrN2O2
Molecular Weight503.44 g/mol
Exact Mass502.13
IUPAC Nametert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc(-c3ccc4cc(Br)ccc4c3)cc2C1
InChIInChI=1S/C28H27BrN2O2/c1-28(2,3)33-27(32)31-25-14-21(25)15-26(31)24-13-20-11-18(7-9-23(20)30-24)16-4-5-19-12-22(29)8-6-17(19)10-16/h4-12,21,25-26H,13-15H2,1-3H3/t21-,25-,26+/m1/s1
InChIKeyHQFDMMXIAUNNPA-QGDZQMKYSA-N
XLogP7.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 152871818
tert-butyl (2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976931
tert-butyl (1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498703
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498908
tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
CID 123439689
tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
CID 123805477
tert-butyl N-[(5E)-2-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-methylcarbamate
CID 135997994
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate;2,6-dibromonaphthalene;sulfane
CID 158605532
tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane
CID 158739017
tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157380269
tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 157452906
(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 157452907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58498980) is tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc(-c3ccc4cc(Br)ccc4c3)cc2C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is HQFDMMXIAUNNPA-QGDZQMKYSA-N. The full InChI is InChI=1S/C28H27BrN2O2/c1-28(2,3)33-27(32)31-25-14-21(25)15-26(31)24-13-20-11-18(7-9-23(20)30-24)16-4-5-19-12-22(29)8-6-17(19)10-16/h4-12,21,25-26H,13-15H2,1-3H3/t21-,25-,26+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 503.44 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58498980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).