N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid

C29H33N3O8S — CID 87888726

About N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid

N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid (PubChem CID 87888726) has the molecular formula C29H33N3O8S and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid.

Molecular Properties

• Compound Name: N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid
• PubChem CID: 87888726
• Molecular Formula: C29H33N3O8S
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid
• SMILES: COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(NC=O)cc45)[C@H](C)C3)cc12.O=C(O)C(=O)O
• InChI: InChI=1S/C27H31N3O4S.C2H2O4/c1-17-11-18(26-12-21-23(33-2)6-4-8-25(21)35-26)9-10-30(17)14-19(32)15-34-24-7-3-5-22-20(24)13-27(29-22)28-16-31;3-1(4)2(5)6/h3-8,12-13,16-19,29,32H,9-11,14-15H2,1-2H3,(H,28,31);(H,3,4)(H,5,6)/t17-,18+,19+;/m1./s1
• InChIKey: MSFTYYAZJZRCNF-WXLIBGKBSA-N
• XLogP: 4.12
• TPSA: 161.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?

The IUPAC name of N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid (CID 87888726) is N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid.

What is the SMILES notation for N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?

The canonical SMILES for N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid is COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]c(NC=O)cc45)[C@H](C)C3)cc12.O=C(O)C(=O)O.

What is the InChIKey of N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?

The InChIKey is MSFTYYAZJZRCNF-WXLIBGKBSA-N. The full InChI is InChI=1S/C27H31N3O4S.C2H2O4/c1-17-11-18(26-12-21-23(33-2)6-4-8-25(21)35-26)9-10-30(17)14-19(32)15-34-24-7-3-5-22-20(24)13-27(29-22)28-16-31;3-1(4)2(5)6/h3-8,12-13,16-19,29,32H,9-11,14-15H2,1-2H3,(H,28,31);(H,3,4)(H,5,6)/t17-,18+,19+;/m1./s1.

What are the key properties of N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid?

N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid has a molecular weight of 583.66 g/mol, XLogP of 4.12, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-2-hydroxy-3-[(2R,4S)-4-(4-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propoxy]-1H-indol-2-yl]formamide;oxalic acid is sourced from PubChem (CID 87888726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).