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

C17H16N4O4 — CID 170655504

IUPAC4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESNc1cc(NCCc2c[nH]c3ccccc23)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/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,5-6,18H2,(H,22,23)
InChIKeyBHZSNUSFIUCOCH-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.01
Rot. Bonds6

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

4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid (PubChem CID 170655504) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
PubChem CID170655504
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
SMILESNc1cc(NCCc2c[nH]c3ccccc23)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/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,5-6,18H2,(H,22,23)
InChIKeyBHZSNUSFIUCOCH-UHFFFAOYSA-N
XLogP3.01
TPSA134.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1H-indol-3-yl)ethylamino]naphthalene-2-carboxylic acid
CID 171034152
2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465
5-ethylsulfanyl-2-[2-(1H-indol-3-yl)ethylamino]benzoic acid
CID 170655458
2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
CID 75531274
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 24807702
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133392995
N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 17403987
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
CID 170655480
2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194862

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The IUPAC name of 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid (CID 170655504) is 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The canonical SMILES for 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid is Nc1cc(NCCc2c[nH]c3ccccc23)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
The InChIKey is BHZSNUSFIUCOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/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,5-6,18H2,(H,22,23).
What are the key properties of 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid?
4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid has a molecular weight of 340.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 170655504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).