2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C19H14N2O4 — CID 906603

IUPAC2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C19H14N2O4/c22-17-14-6-5-11(19(24)25)9-15(14)18(23)21(17)8-7-12-10-20-16-4-2-1-3-13(12)16/h1-6,9-10,20H,7-8H2,(H,24,25)
InChIKeyLBMVWKKTMWODMQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.70
Rot. Bonds4

About 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 906603) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID906603
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C19H14N2O4/c22-17-14-6-5-11(19(24)25)9-15(14)18(23)21(17)8-7-12-10-20-16-4-2-1-3-13(12)16/h1-6,9-10,20H,7-8H2,(H,24,25)
InChIKeyLBMVWKKTMWODMQ-UHFFFAOYSA-N
XLogP2.70
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 42653008
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
N-(1-hydroxypropan-2-yl)-2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 42651933
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 51973033
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 29128923
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione
CID 6512110
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
N-[1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 4908776
4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 3971998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 906603) is 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is LBMVWKKTMWODMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-17-14-6-5-11(19(24)25)9-15(14)18(23)21(17)8-7-12-10-20-16-4-2-1-3-13(12)16/h1-6,9-10,20H,7-8H2,(H,24,25).
What are the key properties of 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 906603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).