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

C21H18N4O2 — CID 9112683

IUPACN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NC[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)/t17-/m0/s1
InChIKeyWIVZYSQWCQJALS-KRWDZBQOSA-N
MW358.40 g/mol
LogP4.72
Rot. Bonds6

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

N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine (PubChem CID 9112683) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
PubChem CID9112683
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NC[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)/t17-/m0/s1
InChIKeyWIVZYSQWCQJALS-KRWDZBQOSA-N
XLogP4.72
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.72
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'}

Analyze N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-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-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
CID 9112682
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
CID 46817468
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
2-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]pyridine-3-carbonitrile
CID 25353510
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 30328329
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
CID 46533478
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine (CID 9112683) is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine?
The InChIKey is WIVZYSQWCQJALS-KRWDZBQOSA-N. 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)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine?
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine has a molecular weight of 358.40 g/mol, XLogP of 4.72, 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-phenylethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 9112683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).