2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid

C17H14BrN3O4 — CID 171034136

IUPAC2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H14BrN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23)
InChIKeyROTNQPWIKJDUTP-UHFFFAOYSA-N
MW404.22 g/mol
LogP4.19
Rot. Bonds6

About 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid

2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid (PubChem CID 171034136) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
PubChem CID171034136
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H14BrN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23)
InChIKeyROTNQPWIKJDUTP-UHFFFAOYSA-N
XLogP4.19
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid (CID 171034136) is 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The InChIKey is ROTNQPWIKJDUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23).
What are the key properties of 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid has a molecular weight of 404.22 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromo-1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 171034136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).