2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid

C28H34N4O3 — CID 58617703

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 58617703) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
• PubChem CID: 58617703
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
• SMILES: Cc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
• InChI: InChI=1S/C28H34N4O3/c1-19-6-8-22(9-7-19)30-28(35)32-16-12-21(13-17-32)26(27(33)34)31-14-10-20(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-9,18,20-21,26,29H,10-17H2,1H3,(H,30,35)(H,33,34)
• InChIKey: UOAVGUCAHNTEQQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid (CID 58617703) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid is Cc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1.

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

The InChIKey is UOAVGUCAHNTEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19-6-8-22(9-7-19)30-28(35)32-16-12-21(13-17-32)26(27(33)34)31-14-10-20(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-9,18,20-21,26,29H,10-17H2,1H3,(H,30,35)(H,33,34).

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

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 474.61 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58617703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).