N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C27H23Cl2N3O3 — CID 124923886

IUPACN-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCc3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C27H23Cl2N3O3/c1-35-20-10-11-23-21(15-20)19(16-31-23)14-24(32-26(33)18-6-3-2-4-7-18)27(34)30-13-12-17-8-5-9-22(28)25(17)29/h2-11,14-16,31H,12-13H2,1H3,(H,30,34)(H,32,33)/b24-14+
InChIKeyKHNLIQZLHXRRBO-ZVHZXABRSA-N
MW508.41 g/mol
LogP5.61
Rot. Bonds8

About N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124923886) has the molecular formula C27H23Cl2N3O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID124923886
Molecular FormulaC27H23Cl2N3O3
Molecular Weight508.41 g/mol
Exact Mass507.11
IUPAC NameN-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCc3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C27H23Cl2N3O3/c1-35-20-10-11-23-21(15-20)19(16-31-23)14-24(32-26(33)18-6-3-2-4-7-18)27(34)30-13-12-17-8-5-9-22(28)25(17)29/h2-11,14-16,31H,12-13H2,1H3,(H,30,34)(H,32,33)/b24-14+
InChIKeyKHNLIQZLHXRRBO-ZVHZXABRSA-N
XLogP5.61
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 55.61
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)-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-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047745
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-[(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
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
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)-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)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 124923886) is N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCc3cccc(Cl)c3Cl)c2c1.
What is the InChIKey of N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KHNLIQZLHXRRBO-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3/c1-35-20-10-11-23-21(15-20)19(16-31-23)14-24(32-26(33)18-6-3-2-4-7-18)27(34)30-13-12-17-8-5-9-22(28)25(17)29/h2-11,14-16,31H,12-13H2,1H3,(H,30,34)(H,32,33)/b24-14+.
What are the key properties of N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 508.41 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124923886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).