tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

C27H27BrN2O2 — CID 58498908

IUPACtert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(Br)ccc4c3)cc2C1
InChIInChI=1S/C27H27BrN2O2/c1-27(2,3)32-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)17-6-7-20-15-22(28)10-8-18(20)13-17/h6-11,13-15,25H,4-5,12,16H2,1-3H3/t25-/m0/s1
InChIKeyFQXNSRZMHLHARY-VWLOTQADSA-N
MW491.43 g/mol
LogP7.30
Rot. Bonds2

About tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58498908) has the molecular formula C27H27BrN2O2 and a molecular weight of 491.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58498908
Molecular FormulaC27H27BrN2O2
Molecular Weight491.43 g/mol
Exact Mass490.13
IUPAC Nametert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(Br)ccc4c3)cc2C1
InChIInChI=1S/C27H27BrN2O2/c1-27(2,3)32-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)17-6-7-20-15-22(28)10-8-18(20)13-17/h6-11,13-15,25H,4-5,12,16H2,1-3H3/t25-/m0/s1
InChIKeyFQXNSRZMHLHARY-VWLOTQADSA-N
XLogP7.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
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 (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498649
[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498797
[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498813
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498824
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 (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58545560
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 N-[(3E)-1-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate
CID 136076639

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 58498908) is tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(Br)ccc4c3)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FQXNSRZMHLHARY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27BrN2O2/c1-27(2,3)32-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)17-6-7-20-15-22(28)10-8-18(20)13-17/h6-11,13-15,25H,4-5,12,16H2,1-3H3/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 491.43 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 (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58498908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).