2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine

C23H21N3O3 — CID 21071640

IUPAC2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc2[nH]cc(CCNCc3cccc(Oc4ccccc4)c3)c2c1
InChIInChI=1S/C23H21N3O3/c27-26(28)19-9-10-23-22(14-19)18(16-25-23)11-12-24-15-17-5-4-8-21(13-17)29-20-6-2-1-3-7-20/h1-10,13-14,16,24-25H,11-12,15H2
InChIKeyHTORIMISYWUCOH-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.20
Rot. Bonds8

About 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine

2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine (PubChem CID 21071640) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine
PubChem CID21071640
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc2[nH]cc(CCNCc3cccc(Oc4ccccc4)c3)c2c1
InChIInChI=1S/C23H21N3O3/c27-26(28)19-9-10-23-22(14-19)18(16-25-23)11-12-24-15-17-5-4-8-21(13-17)29-20-6-2-1-3-7-20/h1-10,13-14,16,24-25H,11-12,15H2
InChIKeyHTORIMISYWUCOH-UHFFFAOYSA-N
XLogP5.20
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213616
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
2-(5-methoxy-1H-indol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 21071638
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111972382
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
3-[[2-(1H-indol-3-yl)ethylamino]methyl]benzenesulfonamide
CID 141103412
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
2-(1H-indol-3-yl)-N-[(3-pyridin-3-ylphenyl)methyl]ethanamine
CID 150264043
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
CID 75531274

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine (CID 21071640) is 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine is O=[N+]([O-])c1ccc2[nH]cc(CCNCc3cccc(Oc4ccccc4)c3)c2c1.
What is the InChIKey of 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine?
The InChIKey is HTORIMISYWUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-26(28)19-9-10-23-22(14-19)18(16-25-23)11-12-24-15-17-5-4-8-21(13-17)29-20-6-2-1-3-7-20/h1-10,13-14,16,24-25H,11-12,15H2.
What are the key properties of 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine?
2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine has a molecular weight of 387.44 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 21071640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).