3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide

C29H29N3O2 — CID 41133281

IUPAC3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C29H29N3O2/c1-20(15-16-21-9-3-2-4-10-21)31-27(33)17-18-32-28(23-12-5-6-13-24(23)29(32)34)25-19-30-26-14-8-7-11-22(25)26/h2-14,19-20,28,30H,15-18H2,1H3,(H,31,33)/t20-,28+/m0/s1
InChIKeyPMFYHLIKQGQDDH-WTYVLRPYSA-N
MW451.57 g/mol
LogP5.24
Rot. Bonds8

About 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide

3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide (PubChem CID 41133281) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
PubChem CID41133281
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C29H29N3O2/c1-20(15-16-21-9-3-2-4-10-21)31-27(33)17-18-32-28(23-12-5-6-13-24(23)29(32)34)25-19-30-26-14-8-7-11-22(25)26/h2-14,19-20,28,30H,15-18H2,1H3,(H,31,33)/t20-,28+/m0/s1
InChIKeyPMFYHLIKQGQDDH-WTYVLRPYSA-N
XLogP5.24
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
CID 7343349
3-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-dimethylpropanamide
CID 40963917
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7343328
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-methylbutyl)acetamide
CID 45133702
3-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 17020043
methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate
CID 4212870
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
N'-[3-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-3-phenylpropanehydrazide
CID 17018874
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51393472
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide
CID 7336774
N-[(2R)-2-ethylhexyl]-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 7343333

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide (CID 41133281) is 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide is C[C@@H](CCc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The InChIKey is PMFYHLIKQGQDDH-WTYVLRPYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-20(15-16-21-9-3-2-4-10-21)31-27(33)17-18-32-28(23-12-5-6-13-24(23)29(32)34)25-19-30-26-14-8-7-11-22(25)26/h2-14,19-20,28,30H,15-18H2,1H3,(H,31,33)/t20-,28+/m0/s1.
What are the key properties of 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide has a molecular weight of 451.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 41133281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).