(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid

C26H22N2O3 — CID 7356870

IUPAC(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)O)cc1
InChIInChI=1S/C26H22N2O3/c1-15-11-13-17(14-12-15)23-22(20-9-5-6-10-21(20)27-23)24-18-7-3-4-8-19(18)25(29)28(24)16(2)26(30)31/h3-14,16,24,27H,1-2H3,(H,30,31)/t16-,24+/m1/s1
InChIKeyZBAJNPCKUSKXJT-GYCJOSAFSA-N
MW410.47 g/mol
LogP5.16
Rot. Bonds4

About (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid

(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid (PubChem CID 7356870) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
PubChem CID7356870
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)O)cc1
InChIInChI=1S/C26H22N2O3/c1-15-11-13-17(14-12-15)23-22(20-9-5-6-10-21(20)27-23)24-18-7-3-4-8-19(18)25(29)28(24)16(2)26(30)31/h3-14,16,24,27H,1-2H3,(H,30,31)/t16-,24+/m1/s1
InChIKeyZBAJNPCKUSKXJT-GYCJOSAFSA-N
XLogP5.16
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 41338938
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932140
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 34909539
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031652
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 4555074
N-cyclohexyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 4664818
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3941634
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 4272688
N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 3900384
N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide
CID 5039723
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5184459

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid (CID 7356870) is (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid is Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
The InChIKey is ZBAJNPCKUSKXJT-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-15-11-13-17(14-12-15)23-22(20-9-5-6-10-21(20)27-23)24-18-7-3-4-8-19(18)25(29)28(24)16(2)26(30)31/h3-14,16,24,27H,1-2H3,(H,30,31)/t16-,24+/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid?
(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid is sourced from PubChem (CID 7356870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).