N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide

C26H23N3O3 — CID 91969708

IUPACN-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(C=C(NC(=O)c3ccccc3)C(=O)Nc3ccccc3C)c2c1
InChIInChI=1S/C26H23N3O3/c1-17-8-6-7-11-22(17)28-26(31)24(29-25(30)18-9-4-3-5-10-18)14-19-16-27-23-13-12-20(32-2)15-21(19)23/h3-16,27H,1-2H3,(H,28,31)(H,29,30)
InChIKeyJPVRQUQTSWZRII-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.89
Rot. Bonds6

About N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 91969708) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID91969708
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC NameN-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(C=C(NC(=O)c3ccccc3)C(=O)Nc3ccccc3C)c2c1
InChIInChI=1S/C26H23N3O3/c1-17-8-6-7-11-22(17)28-26(31)24(29-25(30)18-9-4-3-5-10-18)14-19-16-27-23-13-12-20(32-2)15-21(19)23/h3-16,27H,1-2H3,(H,28,31)(H,29,30)
InChIKeyJPVRQUQTSWZRII-UHFFFAOYSA-N
XLogP4.89
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.89
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

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-[(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
2-(5-methoxy-1H-indol-3-yl)-N-(2-methylphenyl)-2-oxoacetamide
CID 113208438
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
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393
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
N-[1-(2-chlorophenyl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1351912
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-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19059390
N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-(1-methyl-6-azabicyclo[3.2.1]octan-6-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047775

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 91969708) is N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(C=C(NC(=O)c3ccccc3)C(=O)Nc3ccccc3C)c2c1.
What is the InChIKey of N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JPVRQUQTSWZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-17-8-6-7-11-22(17)28-26(31)24(29-25(30)18-9-4-3-5-10-18)14-19-16-27-23-13-12-20(32-2)15-21(19)23/h3-16,27H,1-2H3,(H,28,31)(H,29,30).
What are the key properties of N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 91969708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).