5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide

C17H17N3O3 — CID 97239761

About 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide

5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide (PubChem CID 97239761) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 97239761
• Molecular Formula: C17H17N3O3
• Molecular Weight: 311.34 g/mol
• Exact Mass: 311.13
• IUPAC Name: 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide
• SMILES: CC[C@@H](NC(=O)c1ccc(C#N)[nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H17N3O3/c1-2-13(20-17(21)14-5-4-12(10-18)19-14)11-3-6-15-16(9-11)23-8-7-22-15/h3-6,9,13,19H,2,7-8H2,1H3,(H,20,21)/t13-/m1/s1
• InChIKey: JLMGZONZBQPUOQ-CYBMUJFWSA-N
• XLogP: 2.54
• TPSA: 87.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.34
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide (CID 97239761) is 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide is CC[C@@H](NC(=O)c1ccc(C#N)[nH]1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide?

The InChIKey is JLMGZONZBQPUOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-13(20-17(21)14-5-4-12(10-18)19-14)11-3-6-15-16(9-11)23-8-7-22-15/h3-6,9,13,19H,2,7-8H2,1H3,(H,20,21)/t13-/m1/s1.

What are the key properties of 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide?

5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97239761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).