methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate

C18H21BrN2O3 — CID 135304295

IUPACmethyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2cc(Br)ccc12
InChIInChI=1S/C18H21BrN2O3/c1-24-18(23)14-11-21(16-10-12(19)6-7-13(14)16)9-3-4-15-17(22)5-2-8-20-15/h3-4,6-7,10-11,15,17,20,22H,2,5,8-9H2,1H3/b4-3+/t15-,17+/m1/s1
InChIKeyZBLZLJGXQHHUEZ-JUPLKNRCSA-N
MW393.28 g/mol
LogP2.86
Rot. Bonds4

About methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate

methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate (PubChem CID 135304295) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
PubChem CID135304295
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Namemethyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2cc(Br)ccc12
InChIInChI=1S/C18H21BrN2O3/c1-24-18(23)14-11-21(16-10-12(19)6-7-13(14)16)9-3-4-15-17(22)5-2-8-20-15/h3-4,6-7,10-11,15,17,20,22H,2,5,8-9H2,1H3/b4-3+/t15-,17+/m1/s1
InChIKeyZBLZLJGXQHHUEZ-JUPLKNRCSA-N
XLogP2.86
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate with MolForge

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Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
SB 203186
CID 3272300
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Nortropisetron
CID 10199314
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069
Methyl 6-Bromo-1H-Indole-3-Carboxylate
CID 11499811
Methyl 5-bromo-1H-indole-3-carboxylate
CID 285091
6-Bromo-1H-indole-3-carboxylic acid
CID 15284837

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate (CID 135304295) is methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate is COC(=O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2cc(Br)ccc12.
What is the InChIKey of methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
The InChIKey is ZBLZLJGXQHHUEZ-JUPLKNRCSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-24-18(23)14-11-21(16-10-12(19)6-7-13(14)16)9-3-4-15-17(22)5-2-8-20-15/h3-4,6-7,10-11,15,17,20,22H,2,5,8-9H2,1H3/b4-3+/t15-,17+/m1/s1.
What are the key properties of methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate is sourced from PubChem (CID 135304295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).