ethyl formate;7-nitro-5-propoxy-1H-indole

C14H18N2O5 — CID 174620749

IUPACethyl formate;7-nitro-5-propoxy-1H-indole
SMILESCCCOc1cc([N+](=O)[O-])c2[nH]ccc2c1.CCOC=O
InChIInChI=1S/C11H12N2O3.C3H6O2/c1-2-5-16-9-6-8-3-4-12-11(8)10(7-9)13(14)15;1-2-5-3-4/h3-4,6-7,12H,2,5H2,1H3;3H,2H2,1H3
InChIKeyAUPBLWYVDSHZQV-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.04
Rot. Bonds6

About ethyl formate;7-nitro-5-propoxy-1H-indole

ethyl formate;7-nitro-5-propoxy-1H-indole (PubChem CID 174620749) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl formate;7-nitro-5-propoxy-1H-indole.

Molecular Properties

Compound Nameethyl formate;7-nitro-5-propoxy-1H-indole
PubChem CID174620749
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nameethyl formate;7-nitro-5-propoxy-1H-indole
SMILESCCCOc1cc([N+](=O)[O-])c2[nH]ccc2c1.CCOC=O
InChIInChI=1S/C11H12N2O3.C3H6O2/c1-2-5-16-9-6-8-3-4-12-11(8)10(7-9)13(14)15;1-2-5-3-4/h3-4,6-7,12H,2,5H2,1H3;3H,2H2,1H3
InChIKeyAUPBLWYVDSHZQV-UHFFFAOYSA-N
XLogP3.04
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl formate;5-fluoro-7-nitro-1H-indole
CID 174605817
ethyl formate;6-nitro-1H-indole
CID 175264835
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190
methyl 7-nitro-1H-indole-5-carboxylate
CID 123135670
3,5-dinitro-1H-indole;ethyl formate
CID 157479221
ethyl formate;(1-methyl-7-nitroindol-5-yl) acetate
CID 159049388
ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine
CID 174864172
N-(4-butoxy-2-nitrophenyl)formamide
CID 58958317
3-nitro-4-propoxybenzaldehyde
CID 28690176
2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate
CID 174581620
ethyl formate;4-methyl-3-nitropyridine
CID 174926168
2,2,2-trifluoro-N-(2-nitro-4-propoxyphenyl)acetamide
CID 110493042

Frequently Asked Questions

What is the IUPAC name of ethyl formate;7-nitro-5-propoxy-1H-indole?
The IUPAC name of ethyl formate;7-nitro-5-propoxy-1H-indole (CID 174620749) is ethyl formate;7-nitro-5-propoxy-1H-indole.
What is the SMILES notation for ethyl formate;7-nitro-5-propoxy-1H-indole?
The canonical SMILES for ethyl formate;7-nitro-5-propoxy-1H-indole is CCCOc1cc([N+](=O)[O-])c2[nH]ccc2c1.CCOC=O.
What is the InChIKey of ethyl formate;7-nitro-5-propoxy-1H-indole?
The InChIKey is AUPBLWYVDSHZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.C3H6O2/c1-2-5-16-9-6-8-3-4-12-11(8)10(7-9)13(14)15;1-2-5-3-4/h3-4,6-7,12H,2,5H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;7-nitro-5-propoxy-1H-indole?
ethyl formate;7-nitro-5-propoxy-1H-indole has a molecular weight of 294.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;7-nitro-5-propoxy-1H-indole is sourced from PubChem (CID 174620749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).