3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid

C16H18N2O6 — CID 118725816

IUPAC3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
SMILESCC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
InChIInChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYDOJXMQPAVTJEP-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.99
Rot. Bonds7

About 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 118725816) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
PubChem CID118725816
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
SMILESCC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
InChIInChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYDOJXMQPAVTJEP-UHFFFAOYSA-N
XLogP2.99
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid (CID 118725816) is 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid is CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)O)c2c1.
What is the InChIKey of 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is YDOJXMQPAVTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118725816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).