(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone

C22H16N2O4 — CID 7503564

IUPAC(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](Oc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H16N2O4/c25-21(17-14-23-18-11-5-4-10-16(17)18)22(15-8-2-1-3-9-15)28-20-13-7-6-12-19(20)24(26)27/h1-14,22-23H/t22-/m0/s1
InChIKeyLSOPDQOVURJCCQ-QFIPXVFZSA-N
MW372.38 g/mol
LogP5.08
Rot. Bonds6

About (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone

(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone (PubChem CID 7503564) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone
PubChem CID7503564
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](Oc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H16N2O4/c25-21(17-14-23-18-11-5-4-10-16(17)18)22(15-8-2-1-3-9-15)28-20-13-7-6-12-19(20)24(26)27/h1-14,22-23H/t22-/m0/s1
InChIKeyLSOPDQOVURJCCQ-QFIPXVFZSA-N
XLogP5.08
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
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

(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4683135
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4025010
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
CID 154150793
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
(2S)-2-(2-nitrophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7697246
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659552

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone (CID 7503564) is (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone is O=C(c1c[nH]c2ccccc12)[C@@H](Oc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone?
The InChIKey is LSOPDQOVURJCCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-21(17-14-23-18-11-5-4-10-16(17)18)22(15-8-2-1-3-9-15)28-20-13-7-6-12-19(20)24(26)27/h1-14,22-23H/t22-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone?
(2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone has a molecular weight of 372.38 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)-2-phenylethanone is sourced from PubChem (CID 7503564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).