3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid

C12H9ClN2O6 — CID 118725795

IUPAC3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C12H9ClN2O6/c13-6-2-3-7(15(20)21)11-9(6)5(1-4-8(16)17)10(14-11)12(18)19/h2-3,14H,1,4H2,(H,16,17)(H,18,19)
InChIKeyHEIBHUXQDSOJNM-UHFFFAOYSA-N
MW312.67 g/mol
LogP2.44
Rot. Bonds5

About 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 118725795) has the molecular formula C12H9ClN2O6 and a molecular weight of 312.67 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid
PubChem CID118725795
Molecular FormulaC12H9ClN2O6
Molecular Weight312.67 g/mol
Exact Mass312.01
IUPAC Name3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C12H9ClN2O6/c13-6-2-3-7(15(20)21)11-9(6)5(1-4-8(16)17)10(14-11)12(18)19/h2-3,14H,1,4H2,(H,16,17)(H,18,19)
InChIKeyHEIBHUXQDSOJNM-UHFFFAOYSA-N
XLogP2.44
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-nitro-1H-indole-2-carboxylic acid
CID 81409
4-chloro-1H-indole-2-carboxylic acid
CID 90561
Mdl-29951
CID 446916
3-methyl-5-nitro-1H-indole-2-carboxylic acid
CID 1078087
3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725816
3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic Acid
CID 4052279
3-ethyl-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
CID 76332837
sodium 4,6-dichloro-3-[(E)-3-(4-fluoro-2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 44380926
sodium 4,6-dichloro-3-[(E)-3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 44380927
3-[(E)-2-carboxy-2-(4-nitrophenyl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 44388391
3-(2-carboxyethyl)-4-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725811
4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725812

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid (CID 118725795) is 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is HEIBHUXQDSOJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O6/c13-6-2-3-7(15(20)21)11-9(6)5(1-4-8(16)17)10(14-11)12(18)19/h2-3,14H,1,4H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 312.67 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118725795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).