(E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

C27H22Cl2N2O4 — CID 71487862

IUPAC(E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2N2O4/c1-14(2)16-8-9-17-22(13-16)35-27(34)18-4-3-5-21(30)24(18)25(33)26(17,27)31-23(32)11-7-15-6-10-19(28)20(29)12-15/h3-14,34H,30H2,1-2H3,(H,31,32)/b11-7+
InChIKeyOCAHBJHDWWWMJE-YRNVUSSQSA-N
MW509.39 g/mol
LogP5.16
Rot. Bonds4

About (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 71487862) has the molecular formula C27H22Cl2N2O4 and a molecular weight of 509.39 g/mol. Its IUPAC name is (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID71487862
Molecular FormulaC27H22Cl2N2O4
Molecular Weight509.39 g/mol
Exact Mass508.10
IUPAC Name(E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2N2O4/c1-14(2)16-8-9-17-22(13-16)35-27(34)18-4-3-5-21(30)24(18)25(33)26(17,27)31-23(32)11-7-15-6-10-19(28)20(29)12-15/h3-14,34H,30H2,1-2H3,(H,31,32)/b11-7+
InChIKeyOCAHBJHDWWWMJE-YRNVUSSQSA-N
XLogP5.16
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide (CID 71487862) is (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is OCAHBJHDWWWMJE-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4/c1-14(2)16-8-9-17-22(13-16)35-27(34)18-4-3-5-21(30)24(18)25(33)26(17,27)31-23(32)11-7-15-6-10-19(28)20(29)12-15/h3-14,34H,30H2,1-2H3,(H,31,32)/b11-7+.
What are the key properties of (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 509.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 71487862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).