3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C18H14N2O5 — CID 3236257

IUPAC3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5/c21-16(19-10-5-6-14-15(7-10)25-9-24-14)8-12-11-3-1-2-4-13(11)20-17(12)18(22)23/h1-7,20H,8-9H2,(H,19,21)(H,22,23)
InChIKeyVLQPLXXQOVEBHD-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.78
Rot. Bonds4

About 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 3236257) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID3236257
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5/c21-16(19-10-5-6-14-15(7-10)25-9-24-14)8-12-11-3-1-2-4-13(11)20-17(12)18(22)23/h1-7,20H,8-9H2,(H,19,21)(H,22,23)
InChIKeyVLQPLXXQOVEBHD-UHFFFAOYSA-N
XLogP2.78
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 3236257) is 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is VLQPLXXQOVEBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-16(19-10-5-6-14-15(7-10)25-9-24-14)8-12-11-3-1-2-4-13(11)20-17(12)18(22)23/h1-7,20H,8-9H2,(H,19,21)(H,22,23).
What are the key properties of 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3236257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).