4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid

C24H18N4O2 — CID 53307858

IUPAC4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nc(-c2ccccc2)[nH]c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C24H18N4O2/c1-14-7-8-16(24(29)30)13-19(14)21-20(17-9-11-25-23-18(17)10-12-26-23)27-22(28-21)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyNGVQNEMAEPIQKO-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.29
Rot. Bonds4

About 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid

4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid (PubChem CID 53307858) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
PubChem CID53307858
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nc(-c2ccccc2)[nH]c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C24H18N4O2/c1-14-7-8-16(24(29)30)13-19(14)21-20(17-9-11-25-23-18(17)10-12-26-23)27-22(28-21)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyNGVQNEMAEPIQKO-UHFFFAOYSA-N
XLogP5.29
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid (CID 53307858) is 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-c1nc(-c2ccccc2)[nH]c1-c1ccnc2[nH]ccc12.
What is the InChIKey of 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
The InChIKey is NGVQNEMAEPIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c1-14-7-8-16(24(29)30)13-19(14)21-20(17-9-11-25-23-18(17)10-12-26-23)27-22(28-21)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid?
4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid is sourced from PubChem (CID 53307858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).