tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

C31H27BrF4N2O2 — CID 152871818

IUPACtert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(Br)ccc3-4)cc2C1
InChIInChI=1S/C31H27BrF4N2O2/c1-29(2,3)40-28(39)38-12-4-5-27(38)26-15-19-13-17(7-11-25(19)37-26)18-6-9-21-22-10-8-20(32)16-24(22)31(35,36)30(33,34)23(21)14-18/h6-11,13-14,16,27H,4-5,12,15H2,1-3H3/t27-/m0/s1
InChIKeyTZOAIQFEFRJLFG-MHZLTWQESA-N
MW615.47 g/mol
LogP9.01
Rot. Bonds2

About tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 152871818) has the molecular formula C31H27BrF4N2O2 and a molecular weight of 615.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID152871818
Molecular FormulaC31H27BrF4N2O2
Molecular Weight615.47 g/mol
Exact Mass614.12
IUPAC Nametert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(Br)ccc3-4)cc2C1
InChIInChI=1S/C31H27BrF4N2O2/c1-29(2,3)40-28(39)38-12-4-5-27(38)26-15-19-13-17(7-11-25(19)37-26)18-6-9-21-22-10-8-20(32)16-24(22)31(35,36)30(33,34)23(21)14-18/h6-11,13-14,16,27H,4-5,12,15H2,1-3H3/t27-/m0/s1
InChIKeyTZOAIQFEFRJLFG-MHZLTWQESA-N
XLogP9.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.47
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 157246755
tert-butyl (2S)-2-[5-[7-(2-bromoacetyl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157926311
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157246756
tert-butyl (2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976931
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498908
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
tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
CID 123439689
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
tert-butyl (2S,4R)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157770333
tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 158051156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 152871818) is tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(Br)ccc3-4)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is TZOAIQFEFRJLFG-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27BrF4N2O2/c1-29(2,3)40-28(39)38-12-4-5-27(38)26-15-19-13-17(7-11-25(19)37-26)18-6-9-21-22-10-8-20(32)16-24(22)31(35,36)30(33,34)23(21)14-18/h6-11,13-14,16,27H,4-5,12,15H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 615.47 g/mol, XLogP of 9.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 152871818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).