[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate

C22H23BrN2O3 — CID 73212000

IUPAC[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)Cc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C22H23BrN2O3/c1-27-22(26)28-12-6-5-11-25(15-17-7-3-2-4-8-17)16-20-14-18-13-19(23)9-10-21(18)24-20/h2-10,13-14,24H,11-12,15-16H2,1H3/b6-5+
InChIKeyJNIAHJSMUKINLG-AATRIKPKSA-N
MW443.34 g/mol
LogP5.27
Rot. Bonds8

About [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate

[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate (PubChem CID 73212000) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate
PubChem CID73212000
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)Cc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C22H23BrN2O3/c1-27-22(26)28-12-6-5-11-25(15-17-7-3-2-4-8-17)16-20-14-18-13-19(23)9-10-21(18)24-20/h2-10,13-14,24H,11-12,15-16H2,1H3/b6-5+
InChIKeyJNIAHJSMUKINLG-AATRIKPKSA-N
XLogP5.27
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135075238
[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate
CID 132534514
[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135074749
N-benzyl-6-bromo-N-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 110296006
(2S)-N-benzyl-2-(6-bromonaphthalen-2-yl)oxy-N-methylpropanamide
CID 7786732
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 22570321
1-(5-bromo-1H-indol-2-yl)-N-[(5-bromo-1H-indol-2-yl)methyl]methanamine
CID 155191549
1H-indol-2-ylmethyl(methyl)carbamic acid;hydrochloride
CID 158279804
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
CID 135376040
6-bromo-2-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 110296017

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate?
The IUPAC name of [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate (CID 73212000) is [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate is COC(=O)OC/C=C/CN(Cc1ccccc1)Cc1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate?
The InChIKey is JNIAHJSMUKINLG-AATRIKPKSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-27-22(26)28-12-6-5-11-25(15-17-7-3-2-4-8-17)16-20-14-18-13-19(23)9-10-21(18)24-20/h2-10,13-14,24H,11-12,15-16H2,1H3/b6-5+.
What are the key properties of [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate?
[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate has a molecular weight of 443.34 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate is sourced from PubChem (CID 73212000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).