[(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid

C16H21BClN3O3 — CID 174002364

IUPAC[(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid
SMILESCCO/C(N)=C(/C=C\CCc1cc2cc(Cl)ncc2n1C)B(O)O
InChIInChI=1S/C16H21BClN3O3/c1-3-24-16(19)13(17(22)23)7-5-4-6-12-8-11-9-15(18)20-10-14(11)21(12)2/h5,7-10,22-23H,3-4,6,19H2,1-2H3/b7-5-,16-13-
InChIKeyOPAPFNKKVGJYAY-BHPCLCIMSA-N
MW349.63 g/mol
LogP1.93
Rot. Bonds7

About [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid

[(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid (PubChem CID 174002364) has the molecular formula C16H21BClN3O3 and a molecular weight of 349.63 g/mol. Its IUPAC name is [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid.

Molecular Properties

Compound Name[(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid
PubChem CID174002364
Molecular FormulaC16H21BClN3O3
Molecular Weight349.63 g/mol
Exact Mass349.14
IUPAC Name[(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid
SMILESCCO/C(N)=C(/C=C\CCc1cc2cc(Cl)ncc2n1C)B(O)O
InChIInChI=1S/C16H21BClN3O3/c1-3-24-16(19)13(17(22)23)7-5-4-6-12-8-11-9-15(18)20-10-14(11)21(12)2/h5,7-10,22-23H,3-4,6,19H2,1-2H3/b7-5-,16-13-
InChIKeyOPAPFNKKVGJYAY-BHPCLCIMSA-N
XLogP1.93
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid?
The IUPAC name of [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid (CID 174002364) is [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid.
What is the SMILES notation for [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid?
The canonical SMILES for [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid is CCO/C(N)=C(/C=C\CCc1cc2cc(Cl)ncc2n1C)B(O)O.
What is the InChIKey of [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid?
The InChIKey is OPAPFNKKVGJYAY-BHPCLCIMSA-N. The full InChI is InChI=1S/C16H21BClN3O3/c1-3-24-16(19)13(17(22)23)7-5-4-6-12-8-11-9-15(18)20-10-14(11)21(12)2/h5,7-10,22-23H,3-4,6,19H2,1-2H3/b7-5-,16-13-.
What are the key properties of [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid?
[(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid has a molecular weight of 349.63 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-1-amino-6-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-2-yl)-1-ethoxyhexa-1,3-dien-2-yl]boronic acid is sourced from PubChem (CID 174002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).