4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one

C19H14N2O5 — CID 54697452

IUPAC4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C19H14N2O5/c22-18-12-6-2-4-8-16(12)26-19(23)17(18)14(10-21(24)25)13-9-20-15-7-3-1-5-11(13)15/h1-9,14,20,22H,10H2
InChIKeyXHXIFJBIZVTSSH-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.39
Rot. Bonds4

About 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one

4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one (PubChem CID 54697452) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one
PubChem CID54697452
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C19H14N2O5/c22-18-12-6-2-4-8-16(12)26-19(23)17(18)14(10-21(24)25)13-9-20-15-7-3-1-5-11(13)15/h1-9,14,20,22H,10H2
InChIKeyXHXIFJBIZVTSSH-UHFFFAOYSA-N
XLogP3.39
TPSA109.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one (CID 54697452) is 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(C[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one?
The InChIKey is XHXIFJBIZVTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c22-18-12-6-2-4-8-16(12)26-19(23)17(18)14(10-21(24)25)13-9-20-15-7-3-1-5-11(13)15/h1-9,14,20,22H,10H2.
What are the key properties of 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one?
4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one has a molecular weight of 350.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(1H-indol-3-yl)-2-nitroethyl]chromen-2-one is sourced from PubChem (CID 54697452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).