(E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide

C21H20N2O4 — CID 124760155

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide
SMILESCn1ccc2cc([C@@H](O)CNC(=O)/C=C/c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C21H20N2O4/c1-23-9-8-15-11-16(4-5-17(15)23)18(24)12-22-21(25)7-3-14-2-6-19-20(10-14)27-13-26-19/h2-11,18,24H,12-13H2,1H3,(H,22,25)/b7-3+/t18-/m0/s1
InChIKeyJLZCVJGDVFSVIW-JGIVAVPZSA-N
MW364.40 g/mol
LogP2.77
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide (PubChem CID 124760155) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide
PubChem CID124760155
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide
SMILESCn1ccc2cc([C@@H](O)CNC(=O)/C=C/c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C21H20N2O4/c1-23-9-8-15-11-16(4-5-17(15)23)18(24)12-22-21(25)7-3-14-2-6-19-20(10-14)27-13-26-19/h2-11,18,24H,12-13H2,1H3,(H,22,25)/b7-3+/t18-/m0/s1
InChIKeyJLZCVJGDVFSVIW-JGIVAVPZSA-N
XLogP2.77
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide
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(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
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3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
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(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
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CID 7041597
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
N'-[2-hydroxy-2-(1-methylindol-5-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 121179967
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[2-[5-(furan-2-yl)thiophen-2-yl]-2-hydroxyethyl]prop-2-enamide
CID 171145415
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide (CID 124760155) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide is Cn1ccc2cc([C@@H](O)CNC(=O)/C=C/c3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide?
The InChIKey is JLZCVJGDVFSVIW-JGIVAVPZSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-23-9-8-15-11-16(4-5-17(15)23)18(24)12-22-21(25)7-3-14-2-6-19-20(10-14)27-13-26-19/h2-11,18,24H,12-13H2,1H3,(H,22,25)/b7-3+/t18-/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide has a molecular weight of 364.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 124760155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).