2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid

C18H17N3O4 — CID 170655453

IUPAC2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESCn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2ccccc21
InChIInChI=1S/C18H17N3O4/c1-20-11-12(14-4-2-3-5-17(14)20)8-9-19-16-7-6-13(21(24)25)10-15(16)18(22)23/h2-7,10-11,19H,8-9H2,1H3,(H,22,23)
InChIKeyOAPSKQCSGQNNJG-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.44
Rot. Bonds6

About 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid

2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid (PubChem CID 170655453) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid
PubChem CID170655453
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESCn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2ccccc21
InChIInChI=1S/C18H17N3O4/c1-20-11-12(14-4-2-3-5-17(14)20)8-9-19-16-7-6-13(21(24)25)10-15(16)18(22)23/h2-7,10-11,19H,8-9H2,1H3,(H,22,23)
InChIKeyOAPSKQCSGQNNJG-UHFFFAOYSA-N
XLogP3.44
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.44
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'}

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
5-Nitro-2-[(3-pyridinylmethyl)amino]benzoic acid
CID 564342
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Methylindole-3-carboxylic acid
CID 854040
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069
Methyl 2-[[2-(1-methoxyindol-3-yl)acetyl]amino]benzoate
CID 141490321
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
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid (CID 170655453) is 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid is Cn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2ccccc21.
What is the InChIKey of 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid?
The InChIKey is OAPSKQCSGQNNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-20-11-12(14-4-2-3-5-17(14)20)8-9-19-16-7-6-13(21(24)25)10-15(16)18(22)23/h2-7,10-11,19H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid?
2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid has a molecular weight of 339.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 170655453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).