N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine

C18H17N3O4 — CID 167454895

IUPACN-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine
SMILESCCOCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C=NO)c2c1
InChIInChI=1S/C18H17N3O4/c1-2-25-11-12-8-14-15(10-19-22)17(13-6-4-3-5-7-13)20-18(14)16(9-12)21(23)24/h3-10,20,22H,2,11H2,1H3
InChIKeyCRCPWJCZDITQPM-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.09
Rot. Bonds6

About N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine

N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine (PubChem CID 167454895) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine
PubChem CID167454895
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine
SMILESCCOCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C=NO)c2c1
InChIInChI=1S/C18H17N3O4/c1-2-25-11-12-8-14-15(10-19-22)17(13-6-4-3-5-7-13)20-18(14)16(9-12)21(23)24/h3-10,20,22H,2,11H2,1H3
InChIKeyCRCPWJCZDITQPM-UHFFFAOYSA-N
XLogP4.09
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate
CID 167454897
ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
CID 68635494
4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 68634098
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 137062422
2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate
CID 167454819
3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135590888
6-ethyl-3-nitro-4-phenylquinoline
CID 15035174
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527155
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275

Frequently Asked Questions

What is the IUPAC name of N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine (CID 167454895) is N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine is CCOCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C=NO)c2c1.
What is the InChIKey of N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine?
The InChIKey is CRCPWJCZDITQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-25-11-12-8-14-15(10-19-22)17(13-6-4-3-5-7-13)20-18(14)16(9-12)21(23)24/h3-10,20,22H,2,11H2,1H3.
What are the key properties of N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine?
N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine has a molecular weight of 339.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 167454895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).