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

C18H16N2O4 — CID 4025289

IUPAC(3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O4/c21-18(24-12-13-4-3-5-15(10-13)20(22)23)9-8-14-11-19-17-7-2-1-6-16(14)17/h1-7,10-11,19H,8-9,12H2
InChIKeyHFCCFWRWGTVLPH-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.75
Rot. Bonds6

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

(3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate (PubChem CID 4025289) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate
PubChem CID4025289
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O4/c21-18(24-12-13-4-3-5-15(10-13)20(22)23)9-8-14-11-19-17-7-2-1-6-16(14)17/h1-7,10-11,19H,8-9,12H2
InChIKeyHFCCFWRWGTVLPH-UHFFFAOYSA-N
XLogP3.75
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate (CID 4025289) is (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate?
The InChIKey is HFCCFWRWGTVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-18(24-12-13-4-3-5-15(10-13)20(22)23)9-8-14-11-19-17-7-2-1-6-16(14)17/h1-7,10-11,19H,8-9,12H2.
What are the key properties of (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate?
(3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate has a molecular weight of 324.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).