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

C29H30N4O2 — CID 3302604

IUPACN-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(N(C)C)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H30N4O2/c1-20-8-12-22(13-9-20)28(34)32-27(18-21-10-14-24(15-11-21)33(2)3)29(35)30-17-16-23-19-31-26-7-5-4-6-25(23)26/h4-15,18-19,31H,16-17H2,1-3H3,(H,30,35)(H,32,34)
InChIKeyADVQNDUWPRHLHW-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.67
Rot. Bonds8

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

N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 3302604) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID3302604
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC NameN-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(N(C)C)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H30N4O2/c1-20-8-12-22(13-9-20)28(34)32-27(18-21-10-14-24(15-11-21)33(2)3)29(35)30-17-16-23-19-31-26-7-5-4-6-25(23)26/h4-15,18-19,31H,16-17H2,1-3H3,(H,30,35)(H,32,34)
InChIKeyADVQNDUWPRHLHW-UHFFFAOYSA-N
XLogP4.67
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

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-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]-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
N'-[4-(dimethylamino)phenyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 7585548
(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
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135900978
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 3302604) is N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccc(N(C)C)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is ADVQNDUWPRHLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20-8-12-22(13-9-20)28(34)32-27(18-21-10-14-24(15-11-21)33(2)3)29(35)30-17-16-23-19-31-26-7-5-4-6-25(23)26/h4-15,18-19,31H,16-17H2,1-3H3,(H,30,35)(H,32,34).
What are the key properties of N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 466.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3302604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).