N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide

C26H28N4O4 — CID 124923111

IUPACN-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCN3CCCC3=O)c2c1
InChIInChI=1S/C26H28N4O4/c1-34-20-10-11-22-21(16-20)19(17-28-22)15-23(29-25(32)18-7-3-2-4-8-18)26(33)27-12-6-14-30-13-5-9-24(30)31/h2-4,7-8,10-11,15-17,28H,5-6,9,12-14H2,1H3,(H,27,33)(H,29,32)/b23-15+
InChIKeyMFROZWSLBKYVPF-HZHRSRAPSA-N
MW460.53 g/mol
LogP3.08
Rot. Bonds9

About N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide

N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide (PubChem CID 124923111) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide
PubChem CID124923111
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCN3CCCC3=O)c2c1
InChIInChI=1S/C26H28N4O4/c1-34-20-10-11-22-21(16-20)19(17-28-22)15-23(29-25(32)18-7-3-2-4-8-18)26(33)27-12-6-14-30-13-5-9-24(30)31/h2-4,7-8,10-11,15-17,28H,5-6,9,12-14H2,1H3,(H,27,33)(H,29,32)/b23-15+
InChIKeyMFROZWSLBKYVPF-HZHRSRAPSA-N
XLogP3.08
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047745
N-[(Z)-3-[2-(2-chlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047746
N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047723
N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124923886
N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 99935180
N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-[[(2R)-1-methoxypropan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 99935208
N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 91969708
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 131889099
5-methoxy-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4971080
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4908880

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide (CID 124923111) is N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCN3CCCC3=O)c2c1.
What is the InChIKey of N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide?
The InChIKey is MFROZWSLBKYVPF-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-34-20-10-11-22-21(16-20)19(17-28-22)15-23(29-25(32)18-7-3-2-4-8-18)26(33)27-12-6-14-30-13-5-9-24(30)31/h2-4,7-8,10-11,15-17,28H,5-6,9,12-14H2,1H3,(H,27,33)(H,29,32)/b23-15+.
What are the key properties of N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).