[(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate

C15H16N2O4 — CID 11140754

IUPAC[(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1cccc2[nH]cc(CC[N+](=O)[O-])c12
InChIInChI=1S/C15H16N2O4/c1-11(18)21-9-3-5-12-4-2-6-14-15(12)13(10-16-14)7-8-17(19)20/h2-6,10,16H,7-9H2,1H3/b5-3+
InChIKeyZTNRQRFAYHYCKL-HWKANZROSA-N
MW288.30 g/mol
LogP2.56
Rot. Bonds6

About [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate

[(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate (PubChem CID 11140754) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate
PubChem CID11140754
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/c1cccc2[nH]cc(CC[N+](=O)[O-])c12
InChIInChI=1S/C15H16N2O4/c1-11(18)21-9-3-5-12-4-2-6-14-15(12)13(10-16-14)7-8-17(19)20/h2-6,10,16H,7-9H2,1H3/b5-3+
InChIKeyZTNRQRFAYHYCKL-HWKANZROSA-N
XLogP2.56
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.56
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

3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
methyl 3-[3-(cyanomethyl)-1H-indol-4-yl]prop-2-enoate
CID 71403646
2-(4-acetyloxy-1H-indol-3-yl)ethyl-dimethyl-prop-2-enylazanium iodide
CID 170646986
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
CID 10967802
ethane;[(E)-3-(1H-indol-2-yl)prop-2-enyl] acetate
CID 143581966
4-[3-(methylamino)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 169474327
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine
CID 639514
4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde
CID 170482614

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate (CID 11140754) is [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate is CC(=O)OC/C=C/c1cccc2[nH]cc(CC[N+](=O)[O-])c12.
What is the InChIKey of [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate?
The InChIKey is ZTNRQRFAYHYCKL-HWKANZROSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-11(18)21-9-3-5-12-4-2-6-14-15(12)13(10-16-14)7-8-17(19)20/h2-6,10,16H,7-9H2,1H3/b5-3+.
What are the key properties of [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate?
[(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate has a molecular weight of 288.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[3-(2-nitroethyl)-1H-indol-4-yl]prop-2-enyl] acetate is sourced from PubChem (CID 11140754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).