4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane

C25H22Cl2N4O2 — CID 142453969

About 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane

4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane (PubChem CID 142453969) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane.

Molecular Properties

• Compound Name: 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane
• PubChem CID: 142453969
• Molecular Formula: C25H22Cl2N4O2
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.11
• IUPAC Name: 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane
• SMILES: CC.O=C(O)c1ccc(CCn2c(-c3ccnc4[nH]ccc34)nc3cc(Cl)c(Cl)cc32)cc1
• InChI: InChI=1S/C23H16Cl2N4O2.C2H6/c24-17-11-19-20(12-18(17)25)29(10-7-13-1-3-14(4-2-13)23(30)31)22(28-19)16-6-9-27-21-15(16)5-8-26-21;1-2/h1-6,8-9,11-12H,7,10H2,(H,26,27)(H,30,31);1-2H3
• InChIKey: SUXOKDLHEHAXIQ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane?

The IUPAC name of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane (CID 142453969) is 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane.

What is the SMILES notation for 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane?

The canonical SMILES for 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane is CC.O=C(O)c1ccc(CCn2c(-c3ccnc4[nH]ccc34)nc3cc(Cl)c(Cl)cc32)cc1.

What is the InChIKey of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane?

The InChIKey is SUXOKDLHEHAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O2.C2H6/c24-17-11-19-20(12-18(17)25)29(10-7-13-1-3-14(4-2-13)23(30)31)22(28-19)16-6-9-27-21-15(16)5-8-26-21;1-2/h1-6,8-9,11-12H,7,10H2,(H,26,27)(H,30,31);1-2H3.

What are the key properties of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane?

4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane has a molecular weight of 481.38 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane is sourced from PubChem (CID 142453969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).