(2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine

C22H20N4O3 — CID 23646957

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc([N+](=O)[O-])cc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N4O3/c23-18(9-17-12-25-22-4-2-1-3-21(17)22)14-29-20-10-16(11-24-13-20)15-5-7-19(8-6-15)26(27)28/h1-8,10-13,18,25H,9,14,23H2/t18-/m0/s1
InChIKeyCYOROGXIMFETBK-SFHVURJKSA-N
MW388.43 g/mol
LogP4.09
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23646957) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID23646957
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc([N+](=O)[O-])cc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N4O3/c23-18(9-17-12-25-22-4-2-1-3-21(17)22)14-29-20-10-16(11-24-13-20)15-5-7-19(8-6-15)26(27)28/h1-8,10-13,18,25H,9,14,23H2/t18-/m0/s1
InChIKeyCYOROGXIMFETBK-SFHVURJKSA-N
XLogP4.09
TPSA107.07 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 ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine (CID 23646957) is (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(-c2ccc([N+](=O)[O-])cc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is CYOROGXIMFETBK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-18(9-17-12-25-22-4-2-1-3-21(17)22)14-29-20-10-16(11-24-13-20)15-5-7-19(8-6-15)26(27)28/h1-8,10-13,18,25H,9,14,23H2/t18-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 388.43 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[5-(4-nitrophenyl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23646957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).