5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane

C18H23BrN2O3 — CID 160891982

IUPAC5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane
SMILESC.O=C(O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2ccc(Br)cc12
InChIInChI=1S/C17H19BrN2O3.CH4/c18-11-5-6-15-12(9-11)13(17(22)23)10-20(15)8-2-3-14-16(21)4-1-7-19-14;/h2-3,5-6,9-10,14,16,19,21H,1,4,7-8H2,(H,22,23);1H4/b3-2+;/t14-,16+;/m1./s1
InChIKeySOJVSZFCYJRBDE-DCLHXJQPSA-N
MW395.30 g/mol
LogP3.41
Rot. Bonds4

About 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane

5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane (PubChem CID 160891982) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane.

Molecular Properties

Compound Name5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane
PubChem CID160891982
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane
SMILESC.O=C(O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2ccc(Br)cc12
InChIInChI=1S/C17H19BrN2O3.CH4/c18-11-5-6-15-12(9-11)13(17(22)23)10-20(15)8-2-3-14-16(21)4-1-7-19-14;/h2-3,5-6,9-10,14,16,19,21H,1,4,7-8H2,(H,22,23);1H4/b3-2+;/t14-,16+;/m1./s1
InChIKeySOJVSZFCYJRBDE-DCLHXJQPSA-N
XLogP3.41
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
The IUPAC name of 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane (CID 160891982) is 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane.
What is the SMILES notation for 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
The canonical SMILES for 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane is C.O=C(O)c1cn(C/C=C/[C@H]2NCCC[C@@H]2O)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
The InChIKey is SOJVSZFCYJRBDE-DCLHXJQPSA-N. The full InChI is InChI=1S/C17H19BrN2O3.CH4/c18-11-5-6-15-12(9-11)13(17(22)23)10-20(15)8-2-3-14-16(21)4-1-7-19-14;/h2-3,5-6,9-10,14,16,19,21H,1,4,7-8H2,(H,22,23);1H4/b3-2+;/t14-,16+;/m1./s1.
What are the key properties of 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane has a molecular weight of 395.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane is sourced from PubChem (CID 160891982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).