[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide

C25H26N4O5 — CID 70066415

IUPAC[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide
SMILESCn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(OC(=O)O)ccc21.NC(=O)N1CCCC1
InChIInChI=1S/C20H16N2O4.C5H10N2O/c1-22-12-17(16-10-15(26-20(24)25)7-8-18(16)22)19(23)9-6-13-2-4-14(11-21)5-3-13;6-5(8)7-3-1-2-4-7/h2-5,7-8,10,12H,6,9H2,1H3,(H,24,25);1-4H2,(H2,6,8)
InChIKeyQWSQFQSQVCWIBV-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.08
Rot. Bonds5

About [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide

[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide (PubChem CID 70066415) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide
PubChem CID70066415
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide
SMILESCn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(OC(=O)O)ccc21.NC(=O)N1CCCC1
InChIInChI=1S/C20H16N2O4.C5H10N2O/c1-22-12-17(16-10-15(26-20(24)25)7-8-18(16)22)19(23)9-6-13-2-4-14(11-21)5-3-13;6-5(8)7-3-1-2-4-7/h2-5,7-8,10,12H,6,9H2,1H3,(H,24,25);1-4H2,(H2,6,8)
InChIKeyQWSQFQSQVCWIBV-UHFFFAOYSA-N
XLogP4.08
TPSA138.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide?
The IUPAC name of [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide (CID 70066415) is [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide.
What is the SMILES notation for [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide?
The canonical SMILES for [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide is Cn1cc(C(=O)CCc2ccc(C#N)cc2)c2cc(OC(=O)O)ccc21.NC(=O)N1CCCC1.
What is the InChIKey of [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide?
The InChIKey is QWSQFQSQVCWIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4.C5H10N2O/c1-22-12-17(16-10-15(26-20(24)25)7-8-18(16)22)19(23)9-6-13-2-4-14(11-21)5-3-13;6-5(8)7-3-1-2-4-7/h2-5,7-8,10,12H,6,9H2,1H3,(H,24,25);1-4H2,(H2,6,8).
What are the key properties of [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide?
[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide is sourced from PubChem (CID 70066415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).