3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C23H18ClFN4O2 — CID 146350102

About 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350102) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 146350102
• Molecular Formula: C23H18ClFN4O2
• Molecular Weight: 436.87 g/mol
• Exact Mass: 436.11
• IUPAC Name: 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)cnc2[nH]ccc12
• InChI: InChI=1S/C23H18ClFN4O2/c1-10(2)17-19(18-13-4-6-27-22(13)28-9-15(18)24)21(23(30)31)29-20(17)14-7-11(25)8-16-12(14)3-5-26-16/h3-10,26,29H,1-2H3,(H,27,28)(H,30,31)
• InChIKey: SSHWYGXQSFJFOY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 97.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.87
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350102) is 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)cnc2[nH]ccc12.

What is the InChIKey of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The InChIKey is SSHWYGXQSFJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c1-10(2)17-19(18-13-4-6-27-22(13)28-9-15(18)24)21(23(30)31)29-20(17)14-7-11(25)8-16-12(14)3-5-26-16/h3-10,26,29H,1-2H3,(H,27,28)(H,30,31).

What are the key properties of 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 436.87 g/mol, XLogP of 6.32, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).