[4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid

C23H21BN4O5 — CID 155923705

IUPAC[4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)c(C=O)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27)
InChIKeyMFUWKLKLGDWHFU-UHFFFAOYSA-N
MW444.26 g/mol
LogP1.49
Rot. Bonds6

About [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid

[4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid (PubChem CID 155923705) has the molecular formula C23H21BN4O5 and a molecular weight of 444.26 g/mol. Its IUPAC name is [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid
PubChem CID155923705
Molecular FormulaC23H21BN4O5
Molecular Weight444.26 g/mol
Exact Mass444.16
IUPAC Name[4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)c(C=O)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27)
InChIKeyMFUWKLKLGDWHFU-UHFFFAOYSA-N
XLogP1.49
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid?
The IUPAC name of [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid (CID 155923705) is [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid.
What is the SMILES notation for [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid?
The canonical SMILES for [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid is COc1cc(B(O)O)c(C=O)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid?
The InChIKey is MFUWKLKLGDWHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27).
What are the key properties of [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid?
[4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid has a molecular weight of 444.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-formyl-5-methoxyphenyl]boronic acid is sourced from PubChem (CID 155923705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).