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

C21H19N4O2+ — CID 9112682

IUPACN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N4O2/c26-25(27)20-11-6-12-22-21(20)24-13-17(15-7-2-1-3-8-15)18-14-23-19-10-5-4-9-16(18)19/h1-12,14,17,23H,13H2,(H,22,24)/p+1/t17-/m0/s1
InChIKeyWIVZYSQWCQJALS-KRWDZBQOSA-O
MW359.41 g/mol
LogP4.13
Rot. Bonds6

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

N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 9112682) has the molecular formula C21H19N4O2+ and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
PubChem CID9112682
Molecular FormulaC21H19N4O2+
Molecular Weight359.41 g/mol
Exact Mass359.15
IUPAC NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N4O2/c26-25(27)20-11-6-12-22-21(20)24-13-17(15-7-2-1-3-8-15)18-14-23-19-10-5-4-9-16(18)19/h1-12,14,17,23H,13H2,(H,22,24)/p+1/t17-/m0/s1
InChIKeyWIVZYSQWCQJALS-KRWDZBQOSA-O
XLogP4.13
TPSA85.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-thiophen-2-ylethyl]-3-nitropyridin-1-ium-2-amine
CID 9194994
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
CID 46817468
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 30328329
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
CID 46533478
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
CID 101411008

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine (CID 9112682) is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine is O=[N+]([O-])c1ccc[nH+]c1NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is WIVZYSQWCQJALS-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H18N4O2/c26-25(27)20-11-6-12-22-21(20)24-13-17(15-7-2-1-3-8-15)18-14-23-19-10-5-4-9-16(18)19/h1-12,14,17,23H,13H2,(H,22,24)/p+1/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine?
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 359.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9112682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).