5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C28H25N3O3 — CID 72562070

About 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 72562070) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• PubChem CID: 72562070
• Molecular Formula: C28H25N3O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.19
• IUPAC Name: 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: N#CCc1ccc(-c2cc3c(c(C(=O)NC(CO)Cc4c[nH]c5ccccc45)c2)OCC3)cc1
• InChI: InChI=1S/C28H25N3O3/c29-11-9-18-5-7-19(8-6-18)21-13-20-10-12-34-27(20)25(15-21)28(33)31-23(17-32)14-22-16-30-26-4-2-1-3-24(22)26/h1-8,13,15-16,23,30,32H,9-10,12,14,17H2,(H,31,33)
• InChIKey: WLZZPQTXIMAEPQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 98.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The IUPAC name of 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 72562070) is 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

What is the SMILES notation for 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The canonical SMILES for 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is N#CCc1ccc(-c2cc3c(c(C(=O)NC(CO)Cc4c[nH]c5ccccc45)c2)OCC3)cc1.

What is the InChIKey of 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The InChIKey is WLZZPQTXIMAEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c29-11-9-18-5-7-19(8-6-18)21-13-20-10-12-34-27(20)25(15-21)28(33)31-23(17-32)14-22-16-30-26-4-2-1-3-24(22)26/h1-8,13,15-16,23,30,32H,9-10,12,14,17H2,(H,31,33).

What are the key properties of 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 72562070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).