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

C21H28BrN3O4 — CID 23260074

IUPACtert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cc2c(CCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c[nH]c2cc1Br
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(27)25-9-5-6-17(25)19(26)23-8-7-13-12-24-16-11-15(22)18(28-4)10-14(13)16/h10-12,17,24H,5-9H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyMJXUNOSFOHOQCU-KRWDZBQOSA-N
MW466.38 g/mol
LogP4.00
Rot. Bonds5

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

tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23260074) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID23260074
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Nametert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cc2c(CCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c[nH]c2cc1Br
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(27)25-9-5-6-17(25)19(26)23-8-7-13-12-24-16-11-15(22)18(28-4)10-14(13)16/h10-12,17,24H,5-9H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyMJXUNOSFOHOQCU-KRWDZBQOSA-N
XLogP4.00
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24551284
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
phenyl 2-[2-(1H-indol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 175180660
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 23260074) is tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is COc1cc2c(CCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c[nH]c2cc1Br.
What is the InChIKey of tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MJXUNOSFOHOQCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(27)25-9-5-6-17(25)19(26)23-8-7-13-12-24-16-11-15(22)18(28-4)10-14(13)16/h10-12,17,24H,5-9H2,1-4H3,(H,23,26)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23260074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).