(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine

C19H18N4O5 — CID 15473987

IUPAC(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
SMILESC/C(=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H18N4O5/c1-12(9-14-11-20-17-6-4-3-5-16(14)17)13(2)21-28-19-8-7-15(22(24)25)10-18(19)23(26)27/h3-8,10-12,20H,9H2,1-2H3/b21-13+
InChIKeyPFMWZEUQOFGNBW-FYJGNVAPSA-N
MW382.38 g/mol
LogP4.62
Rot. Bonds7

About (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine

(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine (PubChem CID 15473987) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine.

Molecular Properties

Compound Name(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
PubChem CID15473987
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
SMILESC/C(=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H18N4O5/c1-12(9-14-11-20-17-6-4-3-5-16(14)17)13(2)21-28-19-8-7-15(22(24)25)10-18(19)23(26)27/h3-8,10-12,20H,9H2,1-2H3/b21-13+
InChIKeyPFMWZEUQOFGNBW-FYJGNVAPSA-N
XLogP4.62
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
CID 135087037
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
CID 70159952
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 159930802
(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]propan-1-ol
CID 97322520
tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 2876044
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(1H-indol-3-yl)propan-1-one
CID 7865852

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine?
The IUPAC name of (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine (CID 15473987) is (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine.
What is the SMILES notation for (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine?
The canonical SMILES for (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine is C/C(=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine?
The InChIKey is PFMWZEUQOFGNBW-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-12(9-14-11-20-17-6-4-3-5-16(14)17)13(2)21-28-19-8-7-15(22(24)25)10-18(19)23(26)27/h3-8,10-12,20H,9H2,1-2H3/b21-13+.
What are the key properties of (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine?
(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine has a molecular weight of 382.38 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine is sourced from PubChem (CID 15473987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).