(E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one

C20H20N2O — CID 42648039

IUPAC(E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)Nc1cccc2c1cc(-c1ccccc1)n2C
InChIInChI=1S/C20H20N2O/c1-14(12-15(2)23)21-18-10-7-11-19-17(18)13-20(22(19)3)16-8-5-4-6-9-16/h4-13,21H,1-3H3/b14-12+
InChIKeyNMKWKGZBPJCKOA-WYMLVPIESA-N
MW304.39 g/mol
LogP4.75
Rot. Bonds4

About (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one

(E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one (PubChem CID 42648039) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one
PubChem CID42648039
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)Nc1cccc2c1cc(-c1ccccc1)n2C
InChIInChI=1S/C20H20N2O/c1-14(12-15(2)23)21-18-10-7-11-19-17(18)13-20(22(19)3)16-8-5-4-6-9-16/h4-13,21H,1-3H3/b14-12+
InChIKeyNMKWKGZBPJCKOA-WYMLVPIESA-N
XLogP4.75
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one?
The IUPAC name of (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one (CID 42648039) is (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one.
What is the SMILES notation for (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one?
The canonical SMILES for (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one is CC(=O)/C=C(\C)Nc1cccc2c1cc(-c1ccccc1)n2C.
What is the InChIKey of (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one?
The InChIKey is NMKWKGZBPJCKOA-WYMLVPIESA-N. The full InChI is InChI=1S/C20H20N2O/c1-14(12-15(2)23)21-18-10-7-11-19-17(18)13-20(22(19)3)16-8-5-4-6-9-16/h4-13,21H,1-3H3/b14-12+.
What are the key properties of (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one?
(E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one has a molecular weight of 304.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-methyl-2-phenylindol-4-yl)amino]pent-3-en-2-one is sourced from PubChem (CID 42648039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).