4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid

C27H32F2N4O4 — CID 171840608

About 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid

4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid (PubChem CID 171840608) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid
• PubChem CID: 171840608
• Molecular Formula: C27H32F2N4O4
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid
• SMILES: CCC(=O)Nc1cc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O
• InChI: InChI=1S/C27H32F2N4O4/c1-4-25(34)31-21-12-17(5-6-19(21)27(35)36)22-14-32(15-24(28)29)9-10-33(22)13-20-18-7-8-30-26(18)16(2)11-23(20)37-3/h5-8,11-12,22,24,30H,4,9-10,13-15H2,1-3H3,(H,31,34)(H,35,36)/t22-/m1/s1
• InChIKey: QBJBLFIRWYBWGM-JOCHJYFZSA-N
• XLogP: 4.66
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid?

The IUPAC name of 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid (CID 171840608) is 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid.

What is the SMILES notation for 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid?

The canonical SMILES for 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid is CCC(=O)Nc1cc([C@H]2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O.

What is the InChIKey of 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid?

The InChIKey is QBJBLFIRWYBWGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-4-25(34)31-21-12-17(5-6-19(21)27(35)36)22-14-32(15-24(28)29)9-10-33(22)13-20-18-7-8-30-26(18)16(2)11-23(20)37-3/h5-8,11-12,22,24,30H,4,9-10,13-15H2,1-3H3,(H,31,34)(H,35,36)/t22-/m1/s1.

What are the key properties of 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid?

4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid has a molecular weight of 514.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 171840608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).