2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide

C29H25FN4O2 — CID 92736671

About 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide

2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide (PubChem CID 92736671) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
• PubChem CID: 92736671
• Molecular Formula: C29H25FN4O2
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.20
• IUPAC Name: 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
• SMILES: COc1ccccc1N[C@@H](c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3ccccc3F)cc12
• InChI: InChI=1S/C29H25FN4O2/c1-18-27(28(25-12-7-8-16-31-25)34-24-11-5-6-13-26(24)36-2)21-17-19(14-15-23(21)32-18)33-29(35)20-9-3-4-10-22(20)30/h3-17,28,32,34H,1-2H3,(H,33,35)/t28-/m0/s1
• InChIKey: CVFWBJKAYDBVKD-NDEPHWFRSA-N
• XLogP: 6.47
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?

The IUPAC name of 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide (CID 92736671) is 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide is COc1ccccc1N[C@@H](c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3ccccc3F)cc12.

What is the InChIKey of 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?

The InChIKey is CVFWBJKAYDBVKD-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-18-27(28(25-12-7-8-16-31-25)34-24-11-5-6-13-26(24)36-2)21-17-19(14-15-23(21)32-18)33-29(35)20-9-3-4-10-22(20)30/h3-17,28,32,34H,1-2H3,(H,33,35)/t28-/m0/s1.

What are the key properties of 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?

2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide has a molecular weight of 480.54 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[(R)-(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide is sourced from PubChem (CID 92736671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).