3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid

C16H16N2O6 — CID 118725800

IUPAC3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)n(CC2CC2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H16N2O6/c19-13(20)7-6-11-10-2-1-3-12(18(23)24)14(10)17(8-9-4-5-9)15(11)16(21)22/h1-3,9H,4-8H2,(H,19,20)(H,21,22)
InChIKeyROEUAZRUVZKMQK-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.67
Rot. Bonds7

About 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid

3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid (PubChem CID 118725800) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid
PubChem CID118725800
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)n(CC2CC2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C16H16N2O6/c19-13(20)7-6-11-10-2-1-3-12(18(23)24)14(10)17(8-9-4-5-9)15(11)16(21)22/h1-3,9H,4-8H2,(H,19,20)(H,21,22)
InChIKeyROEUAZRUVZKMQK-UHFFFAOYSA-N
XLogP2.67
TPSA122.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid (CID 118725800) is 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)n(CC2CC2)c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid?
The InChIKey is ROEUAZRUVZKMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-13(20)7-6-11-10-2-1-3-12(18(23)24)14(10)17(8-9-4-5-9)15(11)16(21)22/h1-3,9H,4-8H2,(H,19,20)(H,21,22).
What are the key properties of 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid?
3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid is sourced from PubChem (CID 118725800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).