5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate

C43H34Cl5N11O7S — CID 157164681

About 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate

5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate (PubChem CID 157164681) has the molecular formula C43H34Cl5N11O7S and a molecular weight of 1026.15 g/mol. Its IUPAC name is 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate.

Molecular Properties

• Compound Name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate
• PubChem CID: 157164681
• Molecular Formula: C43H34Cl5N11O7S
• Molecular Weight: 1026.15 g/mol
• Exact Mass: 1023.08
• IUPAC Name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate
• SMILES: CS(=O)(=O)OCc1c(Cl)cnc2[nH]ccc12.N#CCc1c(Cl)cnc2[nH]ccc12.O=C(O)Cc1c(Cl)cnc2[nH]ccc12.O=Cc1c(Cl)cnc2[nH]ccc12.OCc1c(Cl)cnc2[nH]ccc12
• InChI: InChI=1S/C9H6ClN3.C9H9ClN2O3S.C9H7ClN2O2.C8H7ClN2O.C8H5ClN2O/c10-8-5-13-9-7(2-4-12-9)6(8)1-3-11;1-16(13,14)15-5-7-6-2-3-11-9(6)12-4-8(7)10;10-7-4-12-9-5(1-2-11-9)6(7)3-8(13)14;2*9-7-3-11-8-5(1-2-10-8)6(7)4-12/h2,4-5H,1H2,(H,12,13);2-4H,5H2,1H3,(H,11,12);1-2,4H,3H2,(H,11,12)(H,13,14);1-3,12H,4H2,(H,10,11);1-4H,(H,10,11)
• InChIKey: AMTSFQFUWASOBT-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 285.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.15
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate?

The IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate (CID 157164681) is 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate.

What is the SMILES notation for 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate?

The canonical SMILES for 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate is CS(=O)(=O)OCc1c(Cl)cnc2[nH]ccc12.N#CCc1c(Cl)cnc2[nH]ccc12.O=C(O)Cc1c(Cl)cnc2[nH]ccc12.O=Cc1c(Cl)cnc2[nH]ccc12.OCc1c(Cl)cnc2[nH]ccc12.

What is the InChIKey of 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate?

The InChIKey is AMTSFQFUWASOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3.C9H9ClN2O3S.C9H7ClN2O2.C8H7ClN2O.C8H5ClN2O/c10-8-5-13-9-7(2-4-12-9)6(8)1-3-11;1-16(13,14)15-5-7-6-2-3-11-9(6)12-4-8(7)10;10-7-4-12-9-5(1-2-11-9)6(7)3-8(13)14;2*9-7-3-11-8-5(1-2-10-8)6(7)4-12/h2,4-5H,1H2,(H,12,13);2-4H,5H2,1H3,(H,11,12);1-2,4H,3H2,(H,11,12)(H,13,14);1-3,12H,4H2,(H,10,11);1-4H,(H,10,11).

What are the key properties of 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate?

5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate has a molecular weight of 1026.15 g/mol, XLogP of 9.56, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetic acid;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)acetonitrile;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol;(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 157164681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).