(E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide

C27H30N2O2 — CID 159581677

IUPAC(E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)=CCn1cc(/C=C/C(=O)N(CC(=O)c2ccccc2)C(C)C)c2ccccc21
InChIInChI=1S/C27H30N2O2/c1-20(2)16-17-28-18-23(24-12-8-9-13-25(24)28)14-15-27(31)29(21(3)4)19-26(30)22-10-6-5-7-11-22/h5-16,18,21H,17,19H2,1-4H3/b15-14+
InChIKeyMJCCAZFNRJNGFK-CCEZHUSRSA-N
MW414.55 g/mol
LogP5.74
Rot. Bonds8

About (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide

(E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide (PubChem CID 159581677) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide
PubChem CID159581677
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)=CCn1cc(/C=C/C(=O)N(CC(=O)c2ccccc2)C(C)C)c2ccccc21
InChIInChI=1S/C27H30N2O2/c1-20(2)16-17-28-18-23(24-12-8-9-13-25(24)28)14-15-27(31)29(21(3)4)19-26(30)22-10-6-5-7-11-22/h5-16,18,21H,17,19H2,1-4H3/b15-14+
InChIKeyMJCCAZFNRJNGFK-CCEZHUSRSA-N
XLogP5.74
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide (CID 159581677) is (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide is CC(C)=CCn1cc(/C=C/C(=O)N(CC(=O)c2ccccc2)C(C)C)c2ccccc21.
What is the InChIKey of (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide?
The InChIKey is MJCCAZFNRJNGFK-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20(2)16-17-28-18-23(24-12-8-9-13-25(24)28)14-15-27(31)29(21(3)4)19-26(30)22-10-6-5-7-11-22/h5-16,18,21H,17,19H2,1-4H3/b15-14+.
What are the key properties of (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide?
(E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide has a molecular weight of 414.55 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3-methylbut-2-enyl)indol-3-yl]-N-phenacyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 159581677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).