tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride

C29H37Cl3N6O2 — CID 160699677

About tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride

tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride (PubChem CID 160699677) has the molecular formula C29H37Cl3N6O2 and a molecular weight of 608.01 g/mol. Its IUPAC name is tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride
• PubChem CID: 160699677
• Molecular Formula: C29H37Cl3N6O2
• Molecular Weight: 608.01 g/mol
• Exact Mass: 606.20
• IUPAC Name: tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2c[nH]c3nc(Cl)ccc23)C1.Cl.Clc1ccc2c(C3CCCNC3)c[nH]c2n1
• InChI: InChI=1S/C17H22ClN3O2.C12H14ClN3.ClH/c1-17(2,3)23-16(22)21-8-4-5-11(10-21)13-9-19-15-12(13)6-7-14(18)20-15;13-11-4-3-9-10(7-15-12(9)16-11)8-2-1-5-14-6-8;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,20);3-4,7-8,14H,1-2,5-6H2,(H,15,16);1H
• InChIKey: ZDJUAUCTOKHPHX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The IUPAC name of tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride (CID 160699677) is tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride.

What is the SMILES notation for tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The canonical SMILES for tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride is CC(C)(C)OC(=O)N1CCCC(c2c[nH]c3nc(Cl)ccc23)C1.Cl.Clc1ccc2c(C3CCCNC3)c[nH]c2n1.

What is the InChIKey of tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The InChIKey is ZDJUAUCTOKHPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2.C12H14ClN3.ClH/c1-17(2,3)23-16(22)21-8-4-5-11(10-21)13-9-19-15-12(13)6-7-14(18)20-15;13-11-4-3-9-10(7-15-12(9)16-11)8-2-1-5-14-6-8;/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,20);3-4,7-8,14H,1-2,5-6H2,(H,15,16);1H.

What are the key properties of tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride has a molecular weight of 608.01 g/mol, XLogP of 7.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;6-chloro-3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 160699677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).