2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H30ClFN4O3 — CID 151547880

About 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 151547880) has the molecular formula C33H30ClFN4O3 and a molecular weight of 585.08 g/mol. Its IUPAC name is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 151547880
• Molecular Formula: C33H30ClFN4O3
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC=C(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5c4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H30ClFN4O3/c34-26-5-3-25(28(35)17-26)18-38-13-9-22-1-2-23(15-30(22)38)21-7-11-37(12-8-21)20-32-36-29-6-4-24(33(40)41)16-31(29)39(32)19-27-10-14-42-27/h1-7,9,13,15-17,27H,8,10-12,14,18-20H2,(H,40,41)/t27-/m0/s1
• InChIKey: PZVMFYOLRBLQAZ-MHZLTWQESA-N
• XLogP: 6.61
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 151547880) is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5c4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is PZVMFYOLRBLQAZ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H30ClFN4O3/c34-26-5-3-25(28(35)17-26)18-38-13-9-22-1-2-23(15-30(22)38)21-7-11-37(12-8-21)20-32-36-29-6-4-24(33(40)41)16-31(29)39(32)19-27-10-14-42-27/h1-7,9,13,15-17,27H,8,10-12,14,18-20H2,(H,40,41)/t27-/m0/s1.

What are the key properties of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 585.08 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 151547880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).