N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C27H25N3O2S — CID 2875968

IUPACN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCSc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H25N3O2S/c1-33-22-13-11-19(12-14-22)17-25(30-26(31)20-7-3-2-4-8-20)27(32)28-16-15-21-18-29-24-10-6-5-9-23(21)24/h2-14,17-18,29H,15-16H2,1H3,(H,28,32)(H,30,31)
InChIKeyCOHDQRCFJNBZFQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.02
Rot. Bonds8

About N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2875968) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2875968
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCSc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H25N3O2S/c1-33-22-13-11-19(12-14-22)17-25(30-26(31)20-7-3-2-4-8-20)27(32)28-16-15-21-18-29-24-10-6-5-9-23(21)24/h2-14,17-18,29H,15-16H2,1H3,(H,28,32)(H,30,31)
InChIKeyCOHDQRCFJNBZFQ-UHFFFAOYSA-N
XLogP5.02
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.02
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-[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-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875965
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2245782
N-[1-[4-(dimethylamino)phenyl]-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3302604
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3844321
N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2909911
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
(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-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 17038047
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-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2875968) is N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CSc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is COHDQRCFJNBZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-33-22-13-11-19(12-14-22)17-25(30-26(31)20-7-3-2-4-8-20)27(32)28-16-15-21-18-29-24-10-6-5-9-23(21)24/h2-14,17-18,29H,15-16H2,1H3,(H,28,32)(H,30,31).
What are the key properties of N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 455.58 g/mol, XLogP of 5.02, 8 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-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2875968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).