(E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide

C25H28N2O2 — CID 135026245

IUPAC(E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide
SMILESC=CCN(CCc1c[nH]c2ccccc12)C(=O)/C(=C/[C@@H](O)c1ccccc1)CC
InChIInChI=1S/C25H28N2O2/c1-3-15-27(16-14-21-18-26-23-13-9-8-12-22(21)23)25(29)19(4-2)17-24(28)20-10-6-5-7-11-20/h3,5-13,17-18,24,26,28H,1,4,14-16H2,2H3/b19-17+/t24-/m1/s1
InChIKeyPBNIKDFBSRWNOR-HJMGBZSKSA-N
MW388.51 g/mol
LogP4.80
Rot. Bonds9

About (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide

(E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide (PubChem CID 135026245) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide.

Molecular Properties

Compound Name(E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide
PubChem CID135026245
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide
SMILESC=CCN(CCc1c[nH]c2ccccc12)C(=O)/C(=C/[C@@H](O)c1ccccc1)CC
InChIInChI=1S/C25H28N2O2/c1-3-15-27(16-14-21-18-26-23-13-9-8-12-22(21)23)25(29)19(4-2)17-24(28)20-10-6-5-7-11-20/h3,5-13,17-18,24,26,28H,1,4,14-16H2,2H3/b19-17+/t24-/m1/s1
InChIKeyPBNIKDFBSRWNOR-HJMGBZSKSA-N
XLogP4.80
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide?
The IUPAC name of (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide (CID 135026245) is (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide.
What is the SMILES notation for (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide?
The canonical SMILES for (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide is C=CCN(CCc1c[nH]c2ccccc12)C(=O)/C(=C/[C@@H](O)c1ccccc1)CC.
What is the InChIKey of (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide?
The InChIKey is PBNIKDFBSRWNOR-HJMGBZSKSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-3-15-27(16-14-21-18-26-23-13-9-8-12-22(21)23)25(29)19(4-2)17-24(28)20-10-6-5-7-11-20/h3,5-13,17-18,24,26,28H,1,4,14-16H2,2H3/b19-17+/t24-/m1/s1.
What are the key properties of (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide?
(E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide has a molecular weight of 388.51 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2-ethyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-N-prop-2-enylbut-2-enamide is sourced from PubChem (CID 135026245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).