tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine

C45H51Cl5N10O4 — CID 158604146

About tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine

tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine (PubChem CID 158604146) has the molecular formula C45H51Cl5N10O4 and a molecular weight of 973.23 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine
• PubChem CID: 158604146
• Molecular Formula: C45H51Cl5N10O4
• Molecular Weight: 973.23 g/mol
• Exact Mass: 970.25
• IUPAC Name: tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine
• SMILES: CC(C)(C)OC(=O)n1cc(CCl)c2cc(Cl)cnc21.CN(C)Cc1c[nH]c2ncc(Cl)cc12.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncc(Cl)cc12.Clc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C15H20ClN3O2.C13H14Cl2N2O2.C10H12ClN3.C7H5ClN2/c1-15(2,3)21-14(20)19-9-10(8-18(4)5)12-6-11(16)7-17-13(12)19;1-13(2,3)19-12(18)17-7-8(5-14)10-4-9(15)6-16-11(10)17;1-14(2)6-7-4-12-10-9(7)3-8(11)5-13-10;8-6-3-5-1-2-9-7(5)10-4-6/h6-7,9H,8H2,1-5H3;4,6-7H,5H2,1-3H3;3-5H,6H2,1-2H3,(H,12,13);1-4H,(H,9,10)
• InChIKey: HVZVNOAEZBOKRK-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 152.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.23
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine?

The IUPAC name of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine (CID 158604146) is tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine.

What is the SMILES notation for tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine?

The canonical SMILES for tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine is CC(C)(C)OC(=O)n1cc(CCl)c2cc(Cl)cnc21.CN(C)Cc1c[nH]c2ncc(Cl)cc12.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncc(Cl)cc12.Clc1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine?

The InChIKey is HVZVNOAEZBOKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2.C13H14Cl2N2O2.C10H12ClN3.C7H5ClN2/c1-15(2,3)21-14(20)19-9-10(8-18(4)5)12-6-11(16)7-17-13(12)19;1-13(2,3)19-12(18)17-7-8(5-14)10-4-9(15)6-16-11(10)17;1-14(2)6-7-4-12-10-9(7)3-8(11)5-13-10;8-6-3-5-1-2-9-7(5)10-4-6/h6-7,9H,8H2,1-5H3;4,6-7H,5H2,1-3H3;3-5H,6H2,1-2H3,(H,12,13);1-4H,(H,9,10).

What are the key properties of tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine?

tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine has a molecular weight of 973.23 g/mol, XLogP of 12.24, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 158604146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).