2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid

C28H32Cl2N4O4 — CID 11599344

About 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 11599344) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
• PubChem CID: 11599344
• Molecular Formula: C28H32Cl2N4O4
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
• SMILES: COc1ccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)CC3)c[nH]c2c1
• InChI: InChI=1S/C28H32Cl2N4O4/c1-38-20-3-4-21-22(16-31-25(21)15-20)17-6-10-33(11-7-17)26(27(35)36)18-8-12-34(13-9-18)28(37)32-19-2-5-23(29)24(30)14-19/h2-5,14-18,26,31H,6-13H2,1H3,(H,32,37)(H,35,36)
• InChIKey: WHXIIOACHYVUDY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The IUPAC name of 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 11599344) is 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid is COc1ccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)CC3)c[nH]c2c1.

What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

The InChIKey is WHXIIOACHYVUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-38-20-3-4-21-22(16-31-25(21)15-20)17-6-10-33(11-7-17)26(27(35)36)18-8-12-34(13-9-18)28(37)32-19-2-5-23(29)24(30)14-19/h2-5,14-18,26,31H,6-13H2,1H3,(H,32,37)(H,35,36).

What are the key properties of 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?

2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 559.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 11599344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).