N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide

C18H16N4O5 — CID 5009697

IUPACN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C18H16N4O5/c1-10-3-6-13(7-4-10)27-11(2)17(23)21-20-16-14-9-12(22(25)26)5-8-15(14)19-18(16)24/h3-9,11,19,24H,1-2H3/b21-20+
InChIKeyJWRSZJDHFCTUEJ-QZQOTICOSA-N
MW368.35 g/mol
LogP4.17
Rot. Bonds5

About N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide (PubChem CID 5009697) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide
PubChem CID5009697
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C18H16N4O5/c1-10-3-6-13(7-4-10)27-11(2)17(23)21-20-16-14-9-12(22(25)26)5-8-15(14)19-18(16)24/h3-9,11,19,24H,1-2H3/b21-20+
InChIKeyJWRSZJDHFCTUEJ-QZQOTICOSA-N
XLogP4.17
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide?
The IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide (CID 5009697) is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide?
The canonical SMILES for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide is Cc1ccc(OC(C)C(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide?
The InChIKey is JWRSZJDHFCTUEJ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-10-3-6-13(7-4-10)27-11(2)17(23)21-20-16-14-9-12(22(25)26)5-8-15(14)19-18(16)24/h3-9,11,19,24H,1-2H3/b21-20+.
What are the key properties of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide?
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide has a molecular weight of 368.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 5009697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).