prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate

C18H18BrNO5 — CID 141482023

IUPACprop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate
SMILESC=CCOC(=O)c1[nH]c2ccc(Br)cc2c1CC(O)C(=O)OCC=C
InChIInChI=1S/C18H18BrNO5/c1-3-7-24-17(22)15(21)10-13-12-9-11(19)5-6-14(12)20-16(13)18(23)25-8-4-2/h3-6,9,15,20-21H,1-2,7-8,10H2
InChIKeyMPBLGZBXNKCPAC-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.91
Rot. Bonds8

About prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate

prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate (PubChem CID 141482023) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate
PubChem CID141482023
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Nameprop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate
SMILESC=CCOC(=O)c1[nH]c2ccc(Br)cc2c1CC(O)C(=O)OCC=C
InChIInChI=1S/C18H18BrNO5/c1-3-7-24-17(22)15(21)10-13-12-9-11(19)5-6-14(12)20-16(13)18(23)25-8-4-2/h3-6,9,15,20-21H,1-2,7-8,10H2
InChIKeyMPBLGZBXNKCPAC-UHFFFAOYSA-N
XLogP2.91
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
5-bromo-3-fluoro-1H-indole-2-carboxylic acid
CID 83853706
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 141482034
ethyl 5-bromo-3-(2-bromohexanoylamino)-1H-indole-2-carboxylate
CID 3715613
ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate
CID 23244768
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
prop-2-enyl 4-oxo-1H-quinoline-2-carboxylate
CID 67639122
6-bromo-3-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 82249314
methyl 2-[5-bromo-2-(tert-butylcarbamoyl)-1H-indol-3-yl]acetate
CID 69057413
ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
CID 162645750

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate?
The IUPAC name of prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate (CID 141482023) is prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate is C=CCOC(=O)c1[nH]c2ccc(Br)cc2c1CC(O)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate?
The InChIKey is MPBLGZBXNKCPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-3-7-24-17(22)15(21)10-13-12-9-11(19)5-6-14(12)20-16(13)18(23)25-8-4-2/h3-6,9,15,20-21H,1-2,7-8,10H2.
What are the key properties of prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate?
prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate has a molecular weight of 408.25 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 141482023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).