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

C17H14BrN3O4 — CID 170655450

IUPAC4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Br)cc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14BrN3O4/c18-13-8-15(12(17(22)23)7-16(13)21(24)25)19-6-5-10-9-20-14-4-2-1-3-11(10)14/h1-4,7-9,19-20H,5-6H2,(H,22,23)
InChIKeyATFLVTOQJPRCSY-UHFFFAOYSA-N
MW404.22 g/mol
LogP4.19
Rot. Bonds6

About 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid

4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid (PubChem CID 170655450) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
PubChem CID170655450
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Br)cc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14BrN3O4/c18-13-8-15(12(17(22)23)7-16(13)21(24)25)19-6-5-10-9-20-14-4-2-1-3-11(10)14/h1-4,7-9,19-20H,5-6H2,(H,22,23)
InChIKeyATFLVTOQJPRCSY-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 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The IUPAC name of 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid (CID 170655450) is 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The canonical SMILES for 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(Br)cc1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The InChIKey is ATFLVTOQJPRCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-13-8-15(12(17(22)23)7-16(13)21(24)25)19-6-5-10-9-20-14-4-2-1-3-11(10)14/h1-4,7-9,19-20H,5-6H2,(H,22,23).
What are the key properties of 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
4-bromo-2-[2-(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 4-bromo-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 170655450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).