[3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate

C20H16N2O4 — CID 70087490

IUPAC[3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
SMILESCc1[nH]c2ccc(OC(=O)O)cc2c1C(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C20H16N2O4/c1-12-19(16-10-15(26-20(24)25)7-8-17(16)22-12)18(23)9-6-13-2-4-14(11-21)5-3-13/h2-5,7-8,10,22H,6,9H2,1H3,(H,24,25)
InChIKeyYBGGTAFEDVZQTM-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.22
Rot. Bonds5

About [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate

[3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate (PubChem CID 70087490) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
PubChem CID70087490
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name[3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
SMILESCc1[nH]c2ccc(OC(=O)O)cc2c1C(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C20H16N2O4/c1-12-19(16-10-15(26-20(24)25)7-8-17(16)22-12)18(23)9-6-13-2-4-14(11-21)5-3-13/h2-5,7-8,10,22H,6,9H2,1H3,(H,24,25)
InChIKeyYBGGTAFEDVZQTM-UHFFFAOYSA-N
XLogP4.22
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate (CID 70087490) is [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate is Cc1[nH]c2ccc(OC(=O)O)cc2c1C(=O)CCc1ccc(C#N)cc1.
What is the InChIKey of [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
The InChIKey is YBGGTAFEDVZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-12-19(16-10-15(26-20(24)25)7-8-17(16)22-12)18(23)9-6-13-2-4-14(11-21)5-3-13/h2-5,7-8,10,22H,6,9H2,1H3,(H,24,25).
What are the key properties of [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
[3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate has a molecular weight of 348.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate is sourced from PubChem (CID 70087490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).