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

C23H16Cl2N4O2 — CID 135358475

IUPAC4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(-c3ccnc4[nH]ccc34)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C23H16Cl2N4O2/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/h1-6,8-9,11-12H,7,10H2,(H,26,27)(H,30,31)
InChIKeyOZWAUIXKZUEUDC-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.83
Rot. Bonds5

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

4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid (PubChem CID 135358475) has the molecular formula C23H16Cl2N4O2 and a molecular weight of 451.31 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.

Molecular Properties

Compound Name4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid
PubChem CID135358475
Molecular FormulaC23H16Cl2N4O2
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(-c3ccnc4[nH]ccc34)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C23H16Cl2N4O2/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/h1-6,8-9,11-12H,7,10H2,(H,26,27)(H,30,31)
InChIKeyOZWAUIXKZUEUDC-UHFFFAOYSA-N
XLogP5.83
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid (CID 135358475) is 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid.
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?
The canonical SMILES for 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid is 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?
The InChIKey is OZWAUIXKZUEUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O2/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/h1-6,8-9,11-12H,7,10H2,(H,26,27)(H,30,31).
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?
4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid has a molecular weight of 451.31 g/mol, XLogP of 5.83, 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 is sourced from PubChem (CID 135358475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).