2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid

C17H15N3O4 — CID 170655449

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H15N3O4/c21-17(22)13-5-3-7-15(20(23)24)16(13)18-9-8-11-10-19-14-6-2-1-4-12(11)14/h1-7,10,18-19H,8-9H2,(H,21,22)
InChIKeyXEFTWEXMOFWWNB-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid

2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid (PubChem CID 170655449) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid
PubChem CID170655449
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H15N3O4/c21-17(22)13-5-3-7-15(20(23)24)16(13)18-9-8-11-10-19-14-6-2-1-4-12(11)14/h1-7,10,18-19H,8-9H2,(H,21,22)
InChIKeyXEFTWEXMOFWWNB-UHFFFAOYSA-N
XLogP3.43
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.43
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

Indole-3-Carboxylic Acid
CID 69867
1H-Indole-7-carboxylic acid
CID 74281
1H-indole-6-carboxylic acid
CID 595230
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
Tmc-205
CID 9794548
2-{[2-(1H-Indol-3-YL)ethyl]amino}-5-nitrobenzoic acid
CID 24849961
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
CID 164890125
2-[(5,7-dinitroquinolin-8-yl)amino]benzoic Acid
CID 3763920
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
6-Methyl-1H-indole-3-carboxylic acid
CID 18385211

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid (CID 170655449) is 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid?
The InChIKey is XEFTWEXMOFWWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-17(22)13-5-3-7-15(20(23)24)16(13)18-9-8-11-10-19-14-6-2-1-4-12(11)14/h1-7,10,18-19H,8-9H2,(H,21,22).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid has a molecular weight of 325.32 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 170655449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).