(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid

C22H18N2O4 — CID 138470171

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid
SMILESC=CCn1cc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C22H18N2O4/c1-2-11-23-13-14(15-7-5-6-10-18(15)23)12-19(22(27)28)24-20(25)16-8-3-4-9-17(16)21(24)26/h2-10,13,19H,1,11-12H2,(H,27,28)/t19-/m0/s1
InChIKeyVHNZOWDLNHINII-IBGZPJMESA-N
MW374.40 g/mol
LogP3.12
Rot. Bonds6

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid (PubChem CID 138470171) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid
PubChem CID138470171
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid
SMILESC=CCn1cc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C22H18N2O4/c1-2-11-23-13-14(15-7-5-6-10-18(15)23)12-19(22(27)28)24-20(25)16-8-3-4-9-17(16)21(24)26/h2-10,13,19H,1,11-12H2,(H,27,28)/t19-/m0/s1
InChIKeyVHNZOWDLNHINII-IBGZPJMESA-N
XLogP3.12
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
CID 101249353
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid
CID 156798133
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
2-(1-prop-2-enylindol-3-yl)ethanamine
CID 10375539
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091
1-prop-2-enyl-3-[1-(1-prop-2-enylindol-3-yl)ethyl]indole
CID 135029119
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid (CID 138470171) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid is C=CCn1cc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)c2ccccc21.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid?
The InChIKey is VHNZOWDLNHINII-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18N2O4/c1-2-11-23-13-14(15-7-5-6-10-18(15)23)12-19(22(27)28)24-20(25)16-8-3-4-9-17(16)21(24)26/h2-10,13,19H,1,11-12H2,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid has a molecular weight of 374.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid is sourced from PubChem (CID 138470171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).