2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide

C16H14N4O2 — CID 175833948

IUPAC2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
SMILESNC(=CO)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C16H14N4O2/c17-14(9-21)16(22)20-11-3-1-10(2-4-11)12-5-7-18-15-13(12)6-8-19-15/h1-9,21H,17H2,(H,18,19)(H,20,22)
InChIKeyKXSXIMAVPDZICO-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.53
Rot. Bonds3

About 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide

2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide (PubChem CID 175833948) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
PubChem CID175833948
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
SMILESNC(=CO)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C16H14N4O2/c17-14(9-21)16(22)20-11-3-1-10(2-4-11)12-5-7-18-15-13(12)6-8-19-15/h1-9,21H,17H2,(H,18,19)(H,20,22)
InChIKeyKXSXIMAVPDZICO-UHFFFAOYSA-N
XLogP2.53
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-cyclopropyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
CID 175833951
2-amino-3-(4-methoxyphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
CID 175833954
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 11999608
1-ethyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807775
(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide
CID 165404879
1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807595
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
2-(dimethylamino)-3-phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]propanamide
CID 176840685
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57482985
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]benzenesulfonamide
CID 172686672
(2R)-2-(cyclopropylamino)-4-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
CID 165404742

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide (CID 175833948) is 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide is NC(=CO)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide?
The InChIKey is KXSXIMAVPDZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-14(9-21)16(22)20-11-3-1-10(2-4-11)12-5-7-18-15-13(12)6-8-19-15/h1-9,21H,17H2,(H,18,19)(H,20,22).
What are the key properties of 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide?
2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide has a molecular weight of 294.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175833948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).