3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

C27H24N4O3 — CID 90124474

About 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 90124474) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 90124474
• Molecular Formula: C27H24N4O3
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.18
• IUPAC Name: 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
• SMILES: COc1cc(Cc2ccc3c(c2)CCN3C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)ccn1
• InChI: InChI=1S/C27H24N4O3/c1-34-25-14-19(7-9-29-25)11-18-5-6-24-21(12-18)8-10-30(24)27(33)22-15-26(32)31(17-22)23-4-2-3-20(13-23)16-28/h2-7,9,12-14,22H,8,10-11,15,17H2,1H3
• InChIKey: VBQIRSPOQVSRRS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 86.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 90124474) is 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is COc1cc(Cc2ccc3c(c2)CCN3C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)ccn1.

What is the InChIKey of 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

The InChIKey is VBQIRSPOQVSRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-34-25-14-19(7-9-29-25)11-18-5-6-24-21(12-18)8-10-30(24)27(33)22-15-26(32)31(17-22)23-4-2-3-20(13-23)16-28/h2-7,9,12-14,22H,8,10-11,15,17H2,1H3.

What are the key properties of 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?

3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 452.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90124474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).