(4-nitrophenyl) 3-(1H-indol-3-yl)propanoate

C17H14N2O4 — CID 7900930

IUPAC(4-nitrophenyl) 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c20-17(23-14-8-6-13(7-9-14)19(21)22)10-5-12-11-18-16-4-2-1-3-15(12)16/h1-4,6-9,11,18H,5,10H2
InChIKeyGSIZMSPANRKJKG-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.61
Rot. Bonds5

About (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate

(4-nitrophenyl) 3-(1H-indol-3-yl)propanoate (PubChem CID 7900930) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(1H-indol-3-yl)propanoate
PubChem CID7900930
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(4-nitrophenyl) 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c20-17(23-14-8-6-13(7-9-14)19(21)22)10-5-12-11-18-16-4-2-1-3-15(12)16/h1-4,6-9,11,18H,5,10H2
InChIKeyGSIZMSPANRKJKG-UHFFFAOYSA-N
XLogP3.61
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.61
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
The IUPAC name of (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate (CID 7900930) is (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
The InChIKey is GSIZMSPANRKJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-17(23-14-8-6-13(7-9-14)19(21)22)10-5-12-11-18-16-4-2-1-3-15(12)16/h1-4,6-9,11,18H,5,10H2.
What are the key properties of (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
(4-nitrophenyl) 3-(1H-indol-3-yl)propanoate has a molecular weight of 310.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7900930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).