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

C15H14BN3O3 — CID 174242986

IUPAC[4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid
SMILESNC(=O)c1cc2cc(Cc3ccc(B(O)O)cc3)cnc2[nH]1
InChIInChI=1S/C15H14BN3O3/c17-14(20)13-7-11-6-10(8-18-15(11)19-13)5-9-1-3-12(4-2-9)16(21)22/h1-4,6-8,21-22H,5H2,(H2,17,20)(H,18,19)
InChIKeyDHCKUFAJAYSXOS-UHFFFAOYSA-N
MW295.11 g/mol
LogP-0.07
Rot. Bonds4

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

[4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid (PubChem CID 174242986) has the molecular formula C15H14BN3O3 and a molecular weight of 295.11 g/mol. Its IUPAC name is [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid
PubChem CID174242986
Molecular FormulaC15H14BN3O3
Molecular Weight295.11 g/mol
Exact Mass295.11
IUPAC Name[4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid
SMILESNC(=O)c1cc2cc(Cc3ccc(B(O)O)cc3)cnc2[nH]1
InChIInChI=1S/C15H14BN3O3/c17-14(20)13-7-11-6-10(8-18-15(11)19-13)5-9-1-3-12(4-2-9)16(21)22/h1-4,6-8,21-22H,5H2,(H2,17,20)(H,18,19)
InChIKeyDHCKUFAJAYSXOS-UHFFFAOYSA-N
XLogP-0.07
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid (CID 174242986) is [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid is NC(=O)c1cc2cc(Cc3ccc(B(O)O)cc3)cnc2[nH]1.
What is the InChIKey of [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid?
The InChIKey is DHCKUFAJAYSXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BN3O3/c17-14(20)13-7-11-6-10(8-18-15(11)19-13)5-9-1-3-12(4-2-9)16(21)22/h1-4,6-8,21-22H,5H2,(H2,17,20)(H,18,19).
What are the key properties of [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid?
[4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid has a molecular weight of 295.11 g/mol, XLogP of -0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-carbamoyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 174242986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).