[2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate

C20H16N2O3 — CID 57044758

IUPAC[2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O3/c23-19(9-13-11-21-17-7-3-1-5-15(13)17)25-20(24)10-14-12-22-18-8-4-2-6-16(14)18/h1-8,11-12,21-22H,9-10H2
InChIKeyWVDQASVBWFXBAG-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.50
Rot. Bonds4

About [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate

[2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate (PubChem CID 57044758) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate
PubChem CID57044758
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O3/c23-19(9-13-11-21-17-7-3-1-5-15(13)17)25-20(24)10-14-12-22-18-8-4-2-6-16(14)18/h1-8,11-12,21-22H,9-10H2
InChIKeyWVDQASVBWFXBAG-UHFFFAOYSA-N
XLogP3.50
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

L-Tryptophan
CID 6305
Indole-3-Acetic Acid
CID 802
1H-Indole-3-propanoic acid
CID 3744
Dl-Tryptophan
CID 1148
D-Tryptophan
CID 9060
Indole-3-pyruvic acid
CID 803
3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Methyl indole-3-acetate
CID 74706
Hypaphorine
CID 442106
2-(2-(1,1-Dimethyl-2-propen-1-yl)-1H-indol-3-yl)-3,6-dihydroxy-5-(7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)-2,5-cyclohexadiene-1,4-dione
CID 3013166

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate (CID 57044758) is [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is WVDQASVBWFXBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-19(9-13-11-21-17-7-3-1-5-15(13)17)25-20(24)10-14-12-22-18-8-4-2-6-16(14)18/h1-8,11-12,21-22H,9-10H2.
What are the key properties of [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate?
[2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 332.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)acetyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 57044758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).