ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine

C16H16N4O4 — CID 174864172

IUPACethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine
SMILESCCOC=O.O=[N+]([O-])c1ccc(Nc2cccnc2)c2cc[nH]c12
InChIInChI=1S/C13H10N4O2.C3H6O2/c18-17(19)12-4-3-11(10-5-7-15-13(10)12)16-9-2-1-6-14-8-9;1-2-5-3-4/h1-8,15-16H;3H,2H2,1H3
InChIKeyJILOVOHIVUAATR-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.39
Rot. Bonds5

About ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine

ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine (PubChem CID 174864172) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine.

Molecular Properties

Compound Nameethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine
PubChem CID174864172
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Nameethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine
SMILESCCOC=O.O=[N+]([O-])c1ccc(Nc2cccnc2)c2cc[nH]c12
InChIInChI=1S/C13H10N4O2.C3H6O2/c18-17(19)12-4-3-11(10-5-7-15-13(10)12)16-9-2-1-6-14-8-9;1-2-5-3-4/h1-8,15-16H;3H,2H2,1H3
InChIKeyJILOVOHIVUAATR-UHFFFAOYSA-N
XLogP3.39
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-ethyl-7-nitro-N-pyridin-3-yl-1H-indol-4-amine
CID 174864199
1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate
CID 174864169
ethyl formate;4-methyl-3-nitropyridine
CID 174926168
N-(5-fluoro-2-nitrophenyl)pyridin-3-amine
CID 58459332
ethyl formate;5-fluoro-7-nitro-1H-indole
CID 174605817
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
ethyl formate;5-nitro-1H-imidazole
CID 174696981
ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749
3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
CID 71504070
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
7-nitro-1H-indol-4-amine
CID 83816689

Frequently Asked Questions

What is the IUPAC name of ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine?
The IUPAC name of ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine (CID 174864172) is ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine.
What is the SMILES notation for ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine?
The canonical SMILES for ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine is CCOC=O.O=[N+]([O-])c1ccc(Nc2cccnc2)c2cc[nH]c12.
What is the InChIKey of ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine?
The InChIKey is JILOVOHIVUAATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2.C3H6O2/c18-17(19)12-4-3-11(10-5-7-15-13(10)12)16-9-2-1-6-14-8-9;1-2-5-3-4/h1-8,15-16H;3H,2H2,1H3.
What are the key properties of ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine?
ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine has a molecular weight of 328.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine is sourced from PubChem (CID 174864172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).