1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid

C11H10N2O5 — CID 70281391

IUPAC1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCO
InChIInChI=1S/C11H10N2O5/c14-4-3-12-9-2-1-8(13(17)18)5-7(9)6-10(12)11(15)16/h1-2,5-6,14H,3-4H2,(H,15,16)
InChIKeyPTWZEKBIZJBXMU-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.24
Rot. Bonds4

About 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid

1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid (PubChem CID 70281391) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
PubChem CID70281391
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCO
InChIInChI=1S/C11H10N2O5/c14-4-3-12-9-2-1-8(13(17)18)5-7(9)6-10(12)11(15)16/h1-2,5-6,14H,3-4H2,(H,15,16)
InChIKeyPTWZEKBIZJBXMU-UHFFFAOYSA-N
XLogP1.24
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyethyl)-5-nitroindole-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

Related Compounds

5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
CID 22310932
1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene
CID 142911423
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
2-methyl-5-nitroindole-1-carboxylic acid
CID 22603625
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
5-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
CID 83968374
6-chloro-1-(2-hydroxyethyl)-4-oxoquinoline-2-carboxylic acid
CID 82247120

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid (CID 70281391) is 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid?
The InChIKey is PTWZEKBIZJBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-4-3-12-9-2-1-8(13(17)18)5-7(9)6-10(12)11(15)16/h1-2,5-6,14H,3-4H2,(H,15,16).
What are the key properties of 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid?
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid has a molecular weight of 250.21 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid is sourced from PubChem (CID 70281391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).