2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide

C17H18BrN3O2 — CID 75531274

IUPAC2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
SMILESBr.O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H17N3O2.BrH/c21-20(22)17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16;/h1-8,12,18-19H,9-11H2;1H
InChIKeyMACOHJITNGIEIW-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.99
Rot. Bonds6

About 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide

2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide (PubChem CID 75531274) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
PubChem CID75531274
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
SMILESBr.O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H17N3O2.BrH/c21-20(22)17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16;/h1-8,12,18-19H,9-11H2;1H
InChIKeyMACOHJITNGIEIW-UHFFFAOYSA-N
XLogP3.99
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
2-(1H-indol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 17221038
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 24807702
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
[2-[2-[2-(1H-indol-3-yl)ethylamino]ethyl]phenyl]methanol
CID 71385029
2-(1H-indol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 59506885
N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6458900
2-(1H-indol-3-yl)-N-[(1-methylindol-3-yl)methyl]ethanamine;hydrochloride
CID 171155113
N-(1H-indol-3-ylmethyl)-2-phenylethanamine;hydrochloride
CID 46736403

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide?
The IUPAC name of 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide (CID 75531274) is 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide is Br.O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide?
The InChIKey is MACOHJITNGIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.BrH/c21-20(22)17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16;/h1-8,12,18-19H,9-11H2;1H.
What are the key properties of 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide?
2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide has a molecular weight of 376.25 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide is sourced from PubChem (CID 75531274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).