N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

C25H23N3O2S — CID 6509573

IUPACN-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3O2S/c1-17-8-10-18(11-9-17)24(29)28-23(15-20-5-4-14-31-20)25(30)26-13-12-19-16-27-22-7-3-2-6-21(19)22/h2-11,14-16,27H,12-13H2,1H3,(H,26,30)(H,28,29)/b23-15-
InChIKeyHTKVFMQOGZXWSV-HAHDFKILSA-N
MW429.55 g/mol
LogP4.67
Rot. Bonds7

About N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 6509573) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID6509573
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N3O2S/c1-17-8-10-18(11-9-17)24(29)28-23(15-20-5-4-14-31-20)25(30)26-13-12-19-16-27-22-7-3-2-6-21(19)22/h2-11,14-16,27H,12-13H2,1H3,(H,26,30)(H,28,29)/b23-15-
InChIKeyHTKVFMQOGZXWSV-HAHDFKILSA-N
XLogP4.67
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.67
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-(2-(2-Methylindol-3-yl)ethyl)-2-thienylcarboxamide
CID 588963
(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-(1H-indol-3-yl)-2-[2-(thiophen-2-yl)acetamido]propanamido]propanamido]pentanoyl]pyrrolidin-2-yl]formamido}pentanamido]butanediamide
CID 117072558
Relamorelin
CID 44251769
3-(1-benzothiophen-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327663
3-(1-methyl-1H-indol-3-yl)-4-(thiophen-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327668
Maleimide derivative, 5
CID 10477747
Pyrrolopyridine, 13
CID 16719973
N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
CID 46275360
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507811
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507830
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280239
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280242

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (CID 6509573) is N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is HTKVFMQOGZXWSV-HAHDFKILSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-8-10-18(11-9-17)24(29)28-23(15-20-5-4-14-31-20)25(30)26-13-12-19-16-27-22-7-3-2-6-21(19)22/h2-11,14-16,27H,12-13H2,1H3,(H,26,30)(H,28,29)/b23-15-.
What are the key properties of N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 6509573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).