2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid

C27H26Cl2N2O3 — CID 145206463

About 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid

2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 145206463) has the molecular formula C27H26Cl2N2O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid
• PubChem CID: 145206463
• Molecular Formula: C27H26Cl2N2O3
• Molecular Weight: 497.42 g/mol
• Exact Mass: 496.13
• IUPAC Name: 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid
• SMILES: C#Cc1cc(C)c2c(c1)C(C)C(Cc1c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)=C2
• InChI: InChI=1S/C27H26Cl2N2O3/c1-4-17-9-15(2)20-12-19(16(3)21(20)10-17)13-22-23(28)14-30-26(25(22)29)27(34)31-7-5-18(6-8-31)11-24(32)33/h1,9-10,12,14,16,18H,5-8,11,13H2,2-3H3,(H,32,33)
• InChIKey: HMQNAXOQZSXBLS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid (CID 145206463) is 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid is C#Cc1cc(C)c2c(c1)C(C)C(Cc1c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)=C2.

What is the InChIKey of 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?

The InChIKey is HMQNAXOQZSXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O3/c1-4-17-9-15(2)20-12-19(16(3)21(20)10-17)13-22-23(28)14-30-26(25(22)29)27(34)31-7-5-18(6-8-31)11-24(32)33/h1,9-10,12,14,16,18H,5-8,11,13H2,2-3H3,(H,32,33).

What are the key properties of 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?

2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 497.42 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 145206463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).