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

C18H24N2O3 — CID 157173027

IUPAC1-[(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)c2ccccc12
InChIInChI=1S/C17H20N2O3.CH4/c20-16-8-3-9-18-14(16)6-4-10-19-11-13(17(21)22)12-5-1-2-7-15(12)19;/h1-2,4-7,11,14,16,18,20H,3,8-10H2,(H,21,22);1H4/b6-4+;/t14-,16+;/m1./s1
InChIKeyANROSRGZPYZOHJ-YMVBODGJSA-N
MW316.40 g/mol
LogP2.64
Rot. Bonds4

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

1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane (PubChem CID 157173027) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane.

Molecular Properties

Compound Name1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane
PubChem CID157173027
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(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)c2ccccc12
InChIInChI=1S/C17H20N2O3.CH4/c20-16-8-3-9-18-14(16)6-4-10-19-11-13(17(21)22)12-5-1-2-7-15(12)19;/h1-2,4-7,11,14,16,18,20H,3,8-10H2,(H,21,22);1H4/b6-4+;/t14-,16+;/m1./s1
InChIKeyANROSRGZPYZOHJ-YMVBODGJSA-N
XLogP2.64
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.64
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 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
The IUPAC name of 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane (CID 157173027) is 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane.
What is the SMILES notation for 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
The canonical SMILES for 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)c2ccccc12.
What is the InChIKey of 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
The InChIKey is ANROSRGZPYZOHJ-YMVBODGJSA-N. The full InChI is InChI=1S/C17H20N2O3.CH4/c20-16-8-3-9-18-14(16)6-4-10-19-11-13(17(21)22)12-5-1-2-7-15(12)19;/h1-2,4-7,11,14,16,18,20H,3,8-10H2,(H,21,22);1H4/b6-4+;/t14-,16+;/m1./s1.
What are the key properties of 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane?
1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane has a molecular weight of 316.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane is sourced from PubChem (CID 157173027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).