2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate

C12H9F3N2O5 — CID 174581620

IUPAC2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate
SMILESO=COCCc1cc2cc(OC(F)(F)F)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C12H9F3N2O5/c13-12(14,15)22-9-4-7-3-8(1-2-21-6-18)16-11(7)10(5-9)17(19)20/h3-6,16H,1-2H2
InChIKeyJFNSMCYXDNFJIW-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.69
Rot. Bonds6

About 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate

2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate (PubChem CID 174581620) has the molecular formula C12H9F3N2O5 and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate.

Molecular Properties

Compound Name2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate
PubChem CID174581620
Molecular FormulaC12H9F3N2O5
Molecular Weight318.21 g/mol
Exact Mass318.05
IUPAC Name2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate
SMILESO=COCCc1cc2cc(OC(F)(F)F)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C12H9F3N2O5/c13-12(14,15)22-9-4-7-3-8(1-2-21-6-18)16-11(7)10(5-9)17(19)20/h3-6,16H,1-2H2
InChIKeyJFNSMCYXDNFJIW-UHFFFAOYSA-N
XLogP2.69
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-7-nitro-1H-indol-2-yl)ethyl formate
CID 174581681
8-nitro-6-(trifluoromethoxy)-1H-quinolin-2-one
CID 86669755
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749
2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 168512262
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190
2-(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)ethyl formate
CID 175264829

Frequently Asked Questions

What is the IUPAC name of 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate?
The IUPAC name of 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate (CID 174581620) is 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate.
What is the SMILES notation for 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate?
The canonical SMILES for 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate is O=COCCc1cc2cc(OC(F)(F)F)cc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate?
The InChIKey is JFNSMCYXDNFJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O5/c13-12(14,15)22-9-4-7-3-8(1-2-21-6-18)16-11(7)10(5-9)17(19)20/h3-6,16H,1-2H2.
What are the key properties of 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate?
2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate has a molecular weight of 318.21 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-nitro-5-(trifluoromethoxy)-1H-indol-2-yl]ethyl formate is sourced from PubChem (CID 174581620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).