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

C19H25BrN2O3 — CID 161113355

IUPACmethane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
SMILESC.COC(=O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2cc(Br)ccc12
InChIInChI=1S/C18H21BrN2O3.CH4/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;1H4/b4-3+;/t15-,17+;/m1./s1
InChIKeyUJZIZZAYHWKXGW-FGIKKRFZSA-N
MW409.32 g/mol
LogP3.50
Rot. Bonds4

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

methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate (PubChem CID 161113355) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
PubChem CID161113355
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Namemethane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
SMILESC.COC(=O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2cc(Br)ccc12
InChIInChI=1S/C18H21BrN2O3.CH4/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;1H4/b4-3+;/t15-,17+;/m1./s1
InChIKeyUJZIZZAYHWKXGW-FGIKKRFZSA-N
XLogP3.50
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
The IUPAC name of methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate (CID 161113355) is methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate.
What is the SMILES notation for methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
The canonical SMILES for methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate is C.COC(=O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2cc(Br)ccc12.
What is the InChIKey of methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
The InChIKey is UJZIZZAYHWKXGW-FGIKKRFZSA-N. The full InChI is InChI=1S/C18H21BrN2O3.CH4/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;1H4/b4-3+;/t15-,17+;/m1./s1.
What are the key properties of methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate?
methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate has a molecular weight of 409.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate is sourced from PubChem (CID 161113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).