benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C21H21BrN2O2 — CID 19077565

IUPACbenzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H21BrN2O2/c22-17-8-9-20-19(12-17)16(13-23-20)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,18,23H,4,7,10-11,14H2
InChIKeyICTXUHGADAKYDZ-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.27
Rot. Bonds4

About benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 19077565) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID19077565
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Namebenzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H21BrN2O2/c22-17-8-9-20-19(12-17)16(13-23-20)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,18,23H,4,7,10-11,14H2
InChIKeyICTXUHGADAKYDZ-UHFFFAOYSA-N
XLogP5.27
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 19077565) is benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ICTXUHGADAKYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c22-17-8-9-20-19(12-17)16(13-23-20)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,18,23H,4,7,10-11,14H2.
What are the key properties of benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19077565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).