N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine

C19H17N4O2S+ — CID 9194994

IUPACN-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NC[C@@H](c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N4O2S/c24-23(25)17-7-3-9-20-19(17)22-12-15(18-8-4-10-26-18)14-11-21-16-6-2-1-5-13(14)16/h1-11,15,21H,12H2,(H,20,22)/p+1/t15-/m1/s1
InChIKeyYKPJBWKOZDPIRW-OAHLLOKOSA-O
MW365.44 g/mol
LogP4.20
Rot. Bonds6

About N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine

N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 9194994) has the molecular formula C19H17N4O2S+ and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
PubChem CID9194994
Molecular FormulaC19H17N4O2S+
Molecular Weight365.44 g/mol
Exact Mass365.11
IUPAC NameN-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NC[C@@H](c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N4O2S/c24-23(25)17-7-3-9-20-19(17)22-12-15(18-8-4-10-26-18)14-11-21-16-6-2-1-5-13(14)16/h1-11,15,21H,12H2,(H,20,22)/p+1/t15-/m1/s1
InChIKeyYKPJBWKOZDPIRW-OAHLLOKOSA-O
XLogP4.20
TPSA85.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-phenylethyl]-3-nitropyridin-1-ium-2-amine
CID 9112682
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-8-nitroisoquinolin-5-amine
CID 4849048
[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 2113395
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide
CID 40818667
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
(2S)-N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)-2-thiophen-2-ylethanamine
CID 97014263
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 55366766

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine (CID 9194994) is N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine is O=[N+]([O-])c1ccc[nH+]c1NC[C@@H](c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is YKPJBWKOZDPIRW-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H16N4O2S/c24-23(25)17-7-3-9-20-19(17)22-12-15(18-8-4-10-26-18)14-11-21-16-6-2-1-5-13(14)16/h1-11,15,21H,12H2,(H,20,22)/p+1/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine?
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 365.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9194994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).