tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine

C52H46Cl4N10O3 — CID 158375772

About tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine

tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine (PubChem CID 158375772) has the molecular formula C52H46Cl4N10O3 and a molecular weight of 1000.82 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 158375772
• Molecular Formula: C52H46Cl4N10O3
• Molecular Weight: 1000.82 g/mol
• Exact Mass: 998.25
• IUPAC Name: tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncccc23)c(Cl)n1.Clc1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)c(Cl)n2)cc1.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C25H24Cl2N4O3.C20H16Cl2N4.C7H6N2/c1-25(2,3)34-24(33)31(14-15-6-8-16(26)9-7-15)20-11-10-18(22(27)30-20)21(32)19-13-29-23-17(19)5-4-12-28-23;21-16-6-3-13(4-7-16)11-24-18-8-5-14(19(22)26-18)10-15-12-25-20-17(15)2-1-9-23-20;1-2-6-3-5-9-7(6)8-4-1/h4-13,21,32H,14H2,1-3H3,(H,28,29);1-9,12H,10-11H2,(H,23,25)(H,24,26);1-5H,(H,8,9)
• InChIKey: GVECGIXKRFJJCV-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 173.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.82
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine (CID 158375772) is tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncccc23)c(Cl)n1.Clc1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)c(Cl)n2)cc1.c1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine?

The InChIKey is GVECGIXKRFJJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3.C20H16Cl2N4.C7H6N2/c1-25(2,3)34-24(33)31(14-15-6-8-16(26)9-7-15)20-11-10-18(22(27)30-20)21(32)19-13-29-23-17(19)5-4-12-28-23;21-16-6-3-13(4-7-16)11-24-18-8-5-14(19(22)26-18)10-15-12-25-20-17(15)2-1-9-23-20;1-2-6-3-5-9-7(6)8-4-1/h4-13,21,32H,14H2,1-3H3,(H,28,29);1-9,12H,10-11H2,(H,23,25)(H,24,26);1-5H,(H,8,9).

What are the key properties of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine?

tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1000.82 g/mol, XLogP of 13.32, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;6-chloro-N-[(4-chlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158375772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).