3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide

C24H21N3O2S — CID 17020043

IUPAC3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12)NCc1cccs1
InChIInChI=1S/C24H21N3O2S/c28-22(26-14-16-6-5-13-30-16)11-12-27-23(18-8-1-2-9-19(18)24(27)29)20-15-25-21-10-4-3-7-17(20)21/h1-10,13,15,23,25H,11-12,14H2,(H,26,28)
InChIKeyFTDCUAVCSPCUEU-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.48
Rot. Bonds6

About 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 17020043) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID17020043
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12)NCc1cccs1
InChIInChI=1S/C24H21N3O2S/c28-22(26-14-16-6-5-13-30-16)11-12-27-23(18-8-1-2-9-19(18)24(27)29)20-15-25-21-10-4-3-7-17(20)21/h1-10,13,15,23,25H,11-12,14H2,(H,26,28)
InChIKeyFTDCUAVCSPCUEU-UHFFFAOYSA-N
XLogP4.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-dimethylpropanamide
CID 40963917
3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41133281
2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide
CID 7336774
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-methylbutyl)acetamide
CID 45133702
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7343328
N-[(2R)-2-ethylhexyl]-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 7343333
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
CID 7343349
methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate
CID 4212870
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 11898675
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 32753667
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1H-indole-3-carboxylate
CID 7492917

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 17020043) is 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12)NCc1cccs1.
What is the InChIKey of 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is FTDCUAVCSPCUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c28-22(26-14-16-6-5-13-30-16)11-12-27-23(18-8-1-2-9-19(18)24(27)29)20-15-25-21-10-4-3-7-17(20)21/h1-10,13,15,23,25H,11-12,14H2,(H,26,28).
What are the key properties of 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 415.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 17020043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).