2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate

C12H12N2O4 — CID 174581681

IUPAC2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate
SMILESCc1cc([N+](=O)[O-])c2[nH]c(CCOC=O)cc2c1
InChIInChI=1S/C12H12N2O4/c1-8-4-9-6-10(2-3-18-7-15)13-12(9)11(5-8)14(16)17/h4-7,13H,2-3H2,1H3
InChIKeyZBZKIKDEUDMQDV-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.10
Rot. Bonds5

About 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate

2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate (PubChem CID 174581681) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate.

Molecular Properties

Compound Name2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate
PubChem CID174581681
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate
SMILESCc1cc([N+](=O)[O-])c2[nH]c(CCOC=O)cc2c1
InChIInChI=1S/C12H12N2O4/c1-8-4-9-6-10(2-3-18-7-15)13-12(9)11(5-8)14(16)17/h4-7,13H,2-3H2,1H3
InChIKeyZBZKIKDEUDMQDV-UHFFFAOYSA-N
XLogP2.10
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate
CID 174581620
2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate
CID 175264829
2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
ethyl formate;5-fluoro-7-nitro-1H-indole
CID 174605817
2-(5-methyl-7-nitro-1H-indol-2-yl)-1,3-thiazole-4-carboxylic acid
CID 141230790
ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate
CID 174524929
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-butyl-5-nitro-1H-indol-7-amine
CID 121008610
2-(8-nitro-4-oxochromen-2-yl)ethyl formate
CID 174439681
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate?
The IUPAC name of 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate (CID 174581681) is 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate.
What is the SMILES notation for 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate?
The canonical SMILES for 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate is Cc1cc([N+](=O)[O-])c2[nH]c(CCOC=O)cc2c1.
What is the InChIKey of 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate?
The InChIKey is ZBZKIKDEUDMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-8-4-9-6-10(2-3-18-7-15)13-12(9)11(5-8)14(16)17/h4-7,13H,2-3H2,1H3.
What are the key properties of 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate?
2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate has a molecular weight of 248.24 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate is sourced from PubChem (CID 174581681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).