N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

C28H27N3O2 — CID 2245782

IUPACN-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1ccc(/C=C(\NC(=O)c2cccc(C)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H27N3O2/c1-19-10-12-21(13-11-19)17-26(31-27(32)22-7-5-6-20(2)16-22)28(33)29-15-14-23-18-30-25-9-4-3-8-24(23)25/h3-13,16-18,30H,14-15H2,1-2H3,(H,29,33)(H,31,32)/b26-17-
InChIKeyIMOGPPWWQDCTOO-ONUIUJJFSA-N
MW437.54 g/mol
LogP4.91
Rot. Bonds7

About N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 2245782) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID2245782
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC NameN-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1ccc(/C=C(\NC(=O)c2cccc(C)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H27N3O2/c1-19-10-12-21(13-11-19)17-26(31-27(32)22-7-5-6-20(2)16-22)28(33)29-15-14-23-18-30-25-9-4-3-8-24(23)25/h3-13,16-18,30H,14-15H2,1-2H3,(H,29,33)(H,31,32)/b26-17-
InChIKeyIMOGPPWWQDCTOO-ONUIUJJFSA-N
XLogP4.91
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3302604
N-[1-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 3760760
N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2909911
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875968
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-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875965
(Z)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3-diphenylprop-2-enamide
CID 17271930
(2S)-2-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 2186784
4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3774184
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3844321
1-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109055667
(E)-2-methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
CID 17271955

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 2245782) is N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is Cc1ccc(/C=C(\NC(=O)c2cccc(C)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is IMOGPPWWQDCTOO-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-19-10-12-21(13-11-19)17-26(31-27(32)22-7-5-6-20(2)16-22)28(33)29-15-14-23-18-30-25-9-4-3-8-24(23)25/h3-13,16-18,30H,14-15H2,1-2H3,(H,29,33)(H,31,32)/b26-17-.
What are the key properties of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 437.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 2245782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).