N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine

C22H20N4O3 — CID 9113383

IUPACN-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCOc1ccc([C@H](CNc2ncccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3/c1-29-16-10-8-15(9-11-16)18(19-14-24-20-6-3-2-5-17(19)20)13-25-22-21(26(27)28)7-4-12-23-22/h2-12,14,18,24H,13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyPXCGELCYJDTOHE-SFHVURJKSA-N
MW388.43 g/mol
LogP4.72
Rot. Bonds7

About N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine (PubChem CID 9113383) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
PubChem CID9113383
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCOc1ccc([C@H](CNc2ncccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3/c1-29-16-10-8-15(9-11-16)18(19-14-24-20-6-3-2-5-17(19)20)13-25-22-21(26(27)28)7-4-12-23-22/h2-12,14,18,24H,13H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyPXCGELCYJDTOHE-SFHVURJKSA-N
XLogP4.72
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.72
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'}

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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-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
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]-4-methylsulfonyl-2-nitroaniline
CID 40943682
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
CID 138995409
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 43049467
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-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
2-[[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]pyridine-3-carbonitrile
CID 25353510
4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 55343750
3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole
CID 102391474

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine (CID 9113383) is N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine is COc1ccc([C@H](CNc2ncccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is PXCGELCYJDTOHE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-16-10-8-15(9-11-16)18(19-14-24-20-6-3-2-5-17(19)20)13-25-22-21(26(27)28)7-4-12-23-22/h2-12,14,18,24H,13H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 388.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 9113383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).