(E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C13H15N3O3 — CID 118267964

IUPAC(E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(CO)Oc1ccnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C13H15N3O3/c1-8(7-17)19-10-4-5-15-13-12(10)9(6-16-13)2-3-11(14)18/h2-6,8,17H,7H2,1H3,(H2,14,18)(H,15,16)/b3-2+
InChIKeyFSBBLCKNIAAJTM-NSCUHMNNSA-N
MW261.28 g/mol
LogP0.82
Rot. Bonds5

About (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267964) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267964
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(CO)Oc1ccnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C13H15N3O3/c1-8(7-17)19-10-4-5-15-13-12(10)9(6-16-13)2-3-11(14)18/h2-6,8,17H,7H2,1H3,(H2,14,18)(H,15,16)/b3-2+
InChIKeyFSBBLCKNIAAJTM-NSCUHMNNSA-N
XLogP0.82
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2,2-dimethylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267306
3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123472897
2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 54274379
3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123907187
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 123302907
(E)-2-cyano-4-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)but-2-enamide
CID 118267780
3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123430795
(E)-3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051908
(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 73052069
methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
CID 169479802

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267964) is (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is CC(CO)Oc1ccnc2[nH]cc(/C=C/C(N)=O)c12.
What is the InChIKey of (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is FSBBLCKNIAAJTM-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(7-17)19-10-4-5-15-13-12(10)9(6-16-13)2-3-11(14)18/h2-6,8,17H,7H2,1H3,(H2,14,18)(H,15,16)/b3-2+.
What are the key properties of (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 261.28 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).