N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine

C23H18N4O2S — CID 4849048

IUPACN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC(c2cccs2)c2c[nH]c3ccccc23)c2ccncc12
InChIInChI=1S/C23H18N4O2S/c28-27(29)22-8-7-21(16-9-10-24-12-18(16)22)26-14-19(23-6-3-11-30-23)17-13-25-20-5-2-1-4-15(17)20/h1-13,19,25-26H,14H2
InChIKeyVDXGKRKACCTOAM-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.93
Rot. Bonds6

About N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine

N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine (PubChem CID 4849048) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine
PubChem CID4849048
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC NameN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC(c2cccs2)c2c[nH]c3ccccc23)c2ccncc12
InChIInChI=1S/C23H18N4O2S/c28-27(29)22-8-7-21(16-9-10-24-12-18(16)22)26-14-19(23-6-3-11-30-23)17-13-25-20-5-2-1-4-15(17)20/h1-13,19,25-26H,14H2
InChIKeyVDXGKRKACCTOAM-UHFFFAOYSA-N
XLogP5.93
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine 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

N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
CID 9194996
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
CID 9194994
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 2113395
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide
CID 40818667

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine (CID 4849048) is N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCC(c2cccs2)c2c[nH]c3ccccc23)c2ccncc12.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine?
The InChIKey is VDXGKRKACCTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c28-27(29)22-8-7-21(16-9-10-24-12-18(16)22)26-14-19(23-6-3-11-30-23)17-13-25-20-5-2-1-4-15(17)20/h1-13,19,25-26H,14H2.
What are the key properties of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine?
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine has a molecular weight of 414.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 4849048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).