(E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C23H25N3O — CID 56657918

IUPAC(E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCN1CCN(c2ccc(/C=C/C(=O)c3cn(C)c4ccccc34)cc2)CC1
InChIInChI=1S/C23H25N3O/c1-24-13-15-26(16-14-24)19-10-7-18(8-11-19)9-12-23(27)21-17-25(2)22-6-4-3-5-20(21)22/h3-12,17H,13-16H2,1-2H3/b12-9+
InChIKeyJPKIGFYTIQXJOX-FMIVXFBMSA-N
MW359.47 g/mol
LogP3.83
Rot. Bonds4

About (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

(E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 56657918) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID56657918
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCN1CCN(c2ccc(/C=C/C(=O)c3cn(C)c4ccccc34)cc2)CC1
InChIInChI=1S/C23H25N3O/c1-24-13-15-26(16-14-24)19-10-7-18(8-11-19)9-12-23(27)21-17-25(2)22-6-4-3-5-20(21)22/h3-12,17H,13-16H2,1-2H3/b12-9+
InChIKeyJPKIGFYTIQXJOX-FMIVXFBMSA-N
XLogP3.83
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 56657918) is (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is CN1CCN(c2ccc(/C=C/C(=O)c3cn(C)c4ccccc34)cc2)CC1.
What is the InChIKey of (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is JPKIGFYTIQXJOX-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H25N3O/c1-24-13-15-26(16-14-24)19-10-7-18(8-11-19)9-12-23(27)21-17-25(2)22-6-4-3-5-20(21)22/h3-12,17H,13-16H2,1-2H3/b12-9+.
What are the key properties of (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
(E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 359.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylindol-3-yl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 56657918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).