methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate

C25H27N3O4 — CID 4212870

IUPACmethyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H27N3O4/c1-15(2)12-21(25(31)32-3)27-22(29)14-28-23(17-9-4-5-10-18(17)24(28)30)19-13-26-20-11-7-6-8-16(19)20/h4-11,13,15,21,23,26H,12,14H2,1-3H3,(H,27,29)
InChIKeyROFXCYKJTWSLRM-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.42
Rot. Bonds7

About methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 4212870) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate
PubChem CID4212870
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namemethyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H27N3O4/c1-15(2)12-21(25(31)32-3)27-22(29)14-28-23(17-9-4-5-10-18(17)24(28)30)19-13-26-20-11-7-6-8-16(19)20/h4-11,13,15,21,23,26H,12,14H2,1-3H3,(H,27,29)
InChIKeyROFXCYKJTWSLRM-UHFFFAOYSA-N
XLogP3.42
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

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
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
CID 7343349
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
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 11898675
3-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41133281
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
N-(2-amino-2-oxoethyl)-2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
CID 4034929
3-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-dimethylpropanamide
CID 40963917
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
(2R)-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)propanamide
CID 41168499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate (CID 4212870) is methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is ROFXCYKJTWSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-15(2)12-21(25(31)32-3)27-22(29)14-28-23(17-9-4-5-10-18(17)24(28)30)19-13-26-20-11-7-6-8-16(19)20/h4-11,13,15,21,23,26H,12,14H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 433.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 4212870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).