2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine

C21H19N3O3 — CID 4976400

IUPAC2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H19N3O3/c25-24(26)17-7-5-15(6-8-17)21-10-9-18(27-21)14-22-12-11-16-13-23-20-4-2-1-3-19(16)20/h1-10,13,22-23H,11-12,14H2
InChIKeyKVIHSCOCLNRKBR-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.67
Rot. Bonds7

About 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine

2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine (PubChem CID 4976400) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine
PubChem CID4976400
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H19N3O3/c25-24(26)17-7-5-15(6-8-17)21-10-9-18(27-21)14-22-12-11-16-13-23-20-4-2-1-3-19(16)20/h1-10,13,22-23H,11-12,14H2
InChIKeyKVIHSCOCLNRKBR-UHFFFAOYSA-N
XLogP4.67
TPSA84.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.67
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'}

Analyze 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine?
The IUPAC name of 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine (CID 4976400) is 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine is O=[N+]([O-])c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine?
The InChIKey is KVIHSCOCLNRKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-24(26)17-7-5-15(6-8-17)21-10-9-18(27-21)14-22-12-11-16-13-23-20-4-2-1-3-19(16)20/h1-10,13,22-23H,11-12,14H2.
What are the key properties of 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine?
2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine has a molecular weight of 361.40 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 4976400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).