(E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide

C27H33NO2 — CID 70349283

IUPAC(E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide
SMILESCCNC(=O)/C(C)=C/c1ccc(C(=O)c2ccc3c(c2)C(C)(C)C(C)C3(C)C)cc1
InChIInChI=1S/C27H33NO2/c1-8-28-25(30)17(2)15-19-9-11-20(12-10-19)24(29)21-13-14-22-23(16-21)27(6,7)18(3)26(22,4)5/h9-16,18H,8H2,1-7H3,(H,28,30)/b17-15+
InChIKeyCFRXGSCAGOBILA-BMRADRMJSA-N
MW403.57 g/mol
LogP5.66
Rot. Bonds5

About (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide

(E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide (PubChem CID 70349283) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide
PubChem CID70349283
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide
SMILESCCNC(=O)/C(C)=C/c1ccc(C(=O)c2ccc3c(c2)C(C)(C)C(C)C3(C)C)cc1
InChIInChI=1S/C27H33NO2/c1-8-28-25(30)17(2)15-19-9-11-20(12-10-19)24(29)21-13-14-22-23(16-21)27(6,7)18(3)26(22,4)5/h9-16,18H,8H2,1-7H3,(H,28,30)/b17-15+
InChIKeyCFRXGSCAGOBILA-BMRADRMJSA-N
XLogP5.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide (CID 70349283) is (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide is CCNC(=O)/C(C)=C/c1ccc(C(=O)c2ccc3c(c2)C(C)(C)C(C)C3(C)C)cc1.
What is the InChIKey of (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide?
The InChIKey is CFRXGSCAGOBILA-BMRADRMJSA-N. The full InChI is InChI=1S/C27H33NO2/c1-8-28-25(30)17(2)15-19-9-11-20(12-10-19)24(29)21-13-14-22-23(16-21)27(6,7)18(3)26(22,4)5/h9-16,18H,8H2,1-7H3,(H,28,30)/b17-15+.
What are the key properties of (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide?
(E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide has a molecular weight of 403.57 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70349283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).