Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

C₂₇H₃₄ClN₃O₂ — CID 134329777

About Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 134329777) has the molecular formula C₂₇H₃₄ClN₃O₂ and a molecular weight of 468.04 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
• PubChem CID: 134329777
• Molecular Formula: C₂₇H₃₄ClN₃O₂
• Molecular Weight: 468.04 g/mol
• Exact Mass: 467.23
• IUPAC Name: tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(Cl)n1
• InChI: InChI=1S/C27H34ClN3O2/c1-16(2)24-21-14-19(18-9-11-31(12-10-18)26(32)33-27(4,5)6)7-8-22(21)30-25(24)20-13-17(3)29-23(28)15-20/h7-8,13-16,18,30H,9-12H2,1-6H3
• InChIKey: LDAABMXQJYLWPE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.04
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (CID 134329777) is tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(Cl)n1.

What is the InChIKey of Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?

The InChIKey is LDAABMXQJYLWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-16(2)24-21-14-19(18-9-11-31(12-10-18)26(32)33-27(4,5)6)7-8-22(21)30-25(24)20-13-17(3)29-23(28)15-20/h7-8,13-16,18,30H,9-12H2,1-6H3.

What are the key properties of Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?

Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 468.04 g/mol, XLogP of 7.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134329777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134329777 — identifiers, structure, computed properties (public domain)

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