2-nitroethyl 1H-indole-2-carboxylate

C11H10N2O4 — CID 142793675

IUPAC2-nitroethyl 1H-indole-2-carboxylate
SMILESO=C(OCC[N+](=O)[O-])c1cc2ccccc2[nH]1
InChIInChI=1S/C11H10N2O4/c14-11(17-6-5-13(15)16)10-7-8-3-1-2-4-9(8)12-10/h1-4,7,12H,5-6H2
InChIKeyPTSXRBHCPCDTQU-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.60
Rot. Bonds4

About 2-nitroethyl 1H-indole-2-carboxylate

2-nitroethyl 1H-indole-2-carboxylate (PubChem CID 142793675) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-nitroethyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-nitroethyl 1H-indole-2-carboxylate
PubChem CID142793675
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-nitroethyl 1H-indole-2-carboxylate
SMILESO=C(OCC[N+](=O)[O-])c1cc2ccccc2[nH]1
InChIInChI=1S/C11H10N2O4/c14-11(17-6-5-13(15)16)10-7-8-3-1-2-4-9(8)12-10/h1-4,7,12H,5-6H2
InChIKeyPTSXRBHCPCDTQU-UHFFFAOYSA-N
XLogP1.60
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 1H-indole-2-carboxylate
CID 54052397
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
2-(4-fluorophenoxy)ethyl 1H-indole-2-carboxylate
CID 7713495
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
2-[di(piperidin-1-yl)amino]ethyl 1H-indole-2-carboxylate;hydrochloride
CID 57340224
chloro 1H-indole-2-carboxylate
CID 68813525
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7713498
pyridin-2-ylmethyl 1H-indole-2-carboxylate
CID 46558412
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9451057
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490

Frequently Asked Questions

What is the IUPAC name of 2-nitroethyl 1H-indole-2-carboxylate?
The IUPAC name of 2-nitroethyl 1H-indole-2-carboxylate (CID 142793675) is 2-nitroethyl 1H-indole-2-carboxylate.
What is the SMILES notation for 2-nitroethyl 1H-indole-2-carboxylate?
The canonical SMILES for 2-nitroethyl 1H-indole-2-carboxylate is O=C(OCC[N+](=O)[O-])c1cc2ccccc2[nH]1.
What is the InChIKey of 2-nitroethyl 1H-indole-2-carboxylate?
The InChIKey is PTSXRBHCPCDTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-11(17-6-5-13(15)16)10-7-8-3-1-2-4-9(8)12-10/h1-4,7,12H,5-6H2.
What are the key properties of 2-nitroethyl 1H-indole-2-carboxylate?
2-nitroethyl 1H-indole-2-carboxylate has a molecular weight of 234.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethyl 1H-indole-2-carboxylate is sourced from PubChem (CID 142793675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).