N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide

C23H20N6O2 — CID 158370591

About N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide

N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide (PubChem CID 158370591) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide
• PubChem CID: 158370591
• Molecular Formula: C23H20N6O2
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.16
• IUPAC Name: N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide
• SMILES: O=C(Nc1cc(-c2[nH]c3c(c2Cc2ccccc2)C(=O)CCC3)ccn1)c1cn[nH]n1
• InChI: InChI=1S/C23H20N6O2/c30-19-8-4-7-17-21(19)16(11-14-5-2-1-3-6-14)22(26-17)15-9-10-24-20(12-15)27-23(31)18-13-25-29-28-18/h1-3,5-6,9-10,12-13,26H,4,7-8,11H2,(H,24,27,31)(H,25,28,29)
• InChIKey: GUOFVFUKVBHRPB-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide?

The IUPAC name of N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide (CID 158370591) is N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide.

What is the SMILES notation for N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide?

The canonical SMILES for N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide is O=C(Nc1cc(-c2[nH]c3c(c2Cc2ccccc2)C(=O)CCC3)ccn1)c1cn[nH]n1.

What is the InChIKey of N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide?

The InChIKey is GUOFVFUKVBHRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-19-8-4-7-17-21(19)16(11-14-5-2-1-3-6-14)22(26-17)15-9-10-24-20(12-15)27-23(31)18-13-25-29-28-18/h1-3,5-6,9-10,12-13,26H,4,7-8,11H2,(H,24,27,31)(H,25,28,29).

What are the key properties of N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide?

N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 158370591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).