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

C18H15N3O6 — CID 118725812

IUPAC4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Nc3ccccc3)c12
InChIInChI=1S/C18H15N3O6/c22-14(23)9-6-11-15-12(19-10-4-2-1-3-5-10)7-8-13(21(26)27)17(15)20-16(11)18(24)25/h1-5,7-8,19-20H,6,9H2,(H,22,23)(H,24,25)
InChIKeyXPUQQZVQODUTDP-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.54
Rot. Bonds7

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

4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 118725812) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid
PubChem CID118725812
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Nc3ccccc3)c12
InChIInChI=1S/C18H15N3O6/c22-14(23)9-6-11-15-12(19-10-4-2-1-3-5-10)7-8-13(21(26)27)17(15)20-16(11)18(24)25/h1-5,7-8,19-20H,6,9H2,(H,22,23)(H,24,25)
InChIKeyXPUQQZVQODUTDP-UHFFFAOYSA-N
XLogP3.54
TPSA145.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.54
H-Bond Donors ≤ 54
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'}

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Related Compounds

7-nitro-1H-indole-2-carboxylic acid
CID 81409
5-Nitroindole-2-carboxylic acid
CID 351291
3-methyl-5-nitro-1H-indole-2-carboxylic acid
CID 1078087
5-Nitro-3-phenyl-1H-indole-2-carboxylic acid
CID 700784
3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725816
5-Methyl-3-(2-nitro-benzoylamino)-1H-indole-2-carboxylic acid
CID 4398404
3-(2-carboxyethyl)-6-phenyl-1H-indole-2-carboxylic acid
CID 71280862
3-ethyl-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
CID 76332837
4-(7-Nitro-benzo[1,2,5]oxadiazol-4-ylamino)-benzoic acid
CID 2836606
Ethyl 7-nitro-1H-indole-2-carboxylate
CID 250407
3-(2-carboxyethyl)-4-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 118725795
3-(2-carboxyethyl)-4-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725811

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid (CID 118725812) is 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(Nc3ccccc3)c12.
What is the InChIKey of 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is XPUQQZVQODUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-14(23)9-6-11-15-12(19-10-4-2-1-3-5-10)7-8-13(21(26)27)17(15)20-16(11)18(24)25/h1-5,7-8,19-20H,6,9H2,(H,22,23)(H,24,25).
What are the key properties of 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid?
4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 369.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(2-carboxyethyl)-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118725812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).