2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole

C17H16N2O3 — CID 126491644

IUPAC2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N2O3/c1-17(2,16-11-12-5-3-4-6-15(12)18-16)22-14-9-7-13(8-10-14)19(20)21/h3-11,18H,1-2H3
InChIKeyOVIDWYYRHFGQFH-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.39
Rot. Bonds4

About 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole

2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole (PubChem CID 126491644) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole.

Molecular Properties

Compound Name2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole
PubChem CID126491644
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N2O3/c1-17(2,16-11-12-5-3-4-6-15(12)18-16)22-14-9-7-13(8-10-14)19(20)21/h3-11,18H,1-2H3
InChIKeyOVIDWYYRHFGQFH-UHFFFAOYSA-N
XLogP4.39
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
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

(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
2-(4-nitrophenyl)sulfonyl-1H-indole
CID 140573941
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
1H-indole;5-nitro-1H-indole
CID 172790290
dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol
CID 101092891
1H-indol-2-yl-bis(4-methoxyphenyl)methanol
CID 172743573
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
CID 71538013
6-chloro-1-ethyl-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
CID 118456354

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole?
The IUPAC name of 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole (CID 126491644) is 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole.
What is the SMILES notation for 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole?
The canonical SMILES for 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole is CC(C)(Oc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole?
The InChIKey is OVIDWYYRHFGQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2,16-11-12-5-3-4-6-15(12)18-16)22-14-9-7-13(8-10-14)19(20)21/h3-11,18H,1-2H3.
What are the key properties of 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole?
2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole has a molecular weight of 296.33 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole is sourced from PubChem (CID 126491644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).