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

C19H16N2O6 — CID 118725801

IUPAC1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)n(Cc2ccccc2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C19H16N2O6/c22-16(23)10-9-14-13-7-4-8-15(21(26)27)17(13)20(18(14)19(24)25)11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,22,23)(H,24,25)
InChIKeyKKPQEVQZZBSNHM-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.31
Rot. Bonds7

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

1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid (PubChem CID 118725801) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid
PubChem CID118725801
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)n(Cc2ccccc2)c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C19H16N2O6/c22-16(23)10-9-14-13-7-4-8-15(21(26)27)17(13)20(18(14)19(24)25)11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,22,23)(H,24,25)
InChIKeyKKPQEVQZZBSNHM-UHFFFAOYSA-N
XLogP3.31
TPSA122.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.31
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 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid (CID 118725801) is 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)n(Cc2ccccc2)c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid?
The InChIKey is KKPQEVQZZBSNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-16(23)10-9-14-13-7-4-8-15(21(26)27)17(13)20(18(14)19(24)25)11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,22,23)(H,24,25).
What are the key properties of 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid?
1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid is sourced from PubChem (CID 118725801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).