(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C18H17N3O2 — CID 118267555

IUPAC(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESC[C@H](O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1
InChIInChI=1S/C18H17N3O2/c1-11(22)12-2-4-13(5-3-12)15-8-16-14(6-7-17(19)23)9-20-18(16)21-10-15/h2-11,22H,1H3,(H2,19,23)(H,20,21)/b7-6+/t11-/m0/s1
InChIKeyCBQGUWGJSLGUAQ-MLRMMBSGSA-N
MW307.35 g/mol
LogP2.78
Rot. Bonds4

About (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267555) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267555
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESC[C@H](O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1
InChIInChI=1S/C18H17N3O2/c1-11(22)12-2-4-13(5-3-12)15-8-16-14(6-7-17(19)23)9-20-18(16)21-10-15/h2-11,22H,1H3,(H2,19,23)(H,20,21)/b7-6+/t11-/m0/s1
InChIKeyCBQGUWGJSLGUAQ-MLRMMBSGSA-N
XLogP2.78
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[4-[(1R)-1-hydroxyethyl]-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267552
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
4-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxypropyl)benzamide
CID 123843608
(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705573
3-[5-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123608692
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 118264192
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 118264207
(E)-3-[5-[6-(2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264214
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
3-[5-(4-acetyl-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123755666
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123557660
(E)-3-[5-[4-(5-methylpyridine-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705583

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267555) is (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is C[C@H](O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1.
What is the InChIKey of (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is CBQGUWGJSLGUAQ-MLRMMBSGSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11(22)12-2-4-13(5-3-12)15-8-16-14(6-7-17(19)23)9-20-18(16)21-10-15/h2-11,22H,1H3,(H2,19,23)(H,20,21)/b7-6+/t11-/m0/s1.
What are the key properties of (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).