N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C29H26N4O2 — CID 3844321

IUPACN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCn1cc(C=C(NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C29H26N4O2/c1-33-19-22(24-12-6-8-14-27(24)33)17-26(32-28(34)20-9-3-2-4-10-20)29(35)30-16-15-21-18-31-25-13-7-5-11-23(21)25/h2-14,17-19,31H,15-16H2,1H3,(H,30,35)(H,32,34)
InChIKeyXOTWCCUIMIWUTI-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.79
Rot. Bonds7

About N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3844321) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3844321
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC NameN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCn1cc(C=C(NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C29H26N4O2/c1-33-19-22(24-12-6-8-14-27(24)33)17-26(32-28(34)20-9-3-2-4-10-20)29(35)30-16-15-21-18-31-25-13-7-5-11-23(21)25/h2-14,17-19,31H,15-16H2,1H3,(H,30,35)(H,32,34)
InChIKeyXOTWCCUIMIWUTI-UHFFFAOYSA-N
XLogP4.79
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4873734
N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 17038047
N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 3760760
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6534054
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875968
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875965
N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3750925
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2245782
N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2909911
N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3302604
N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 46262195

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 3844321) is N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is Cn1cc(C=C(NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XOTWCCUIMIWUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-33-19-22(24-12-6-8-14-27(24)33)17-26(32-28(34)20-9-3-2-4-10-20)29(35)30-16-15-21-18-31-25-13-7-5-11-23(21)25/h2-14,17-19,31H,15-16H2,1H3,(H,30,35)(H,32,34).
What are the key properties of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 462.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3844321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).