(E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C18H15N5O2 — CID 140752855

IUPAC(E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILES[C-]#[N+]CCn1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)ccc1=O
InChIInChI=1S/C18H15N5O2/c1-20-6-7-23-11-13(3-5-17(23)25)14-8-15-12(2-4-16(19)24)9-21-18(15)22-10-14/h2-5,8-11H,6-7H2,(H2,19,24)(H,21,22)/b4-2+
InChIKeyDRBSHTSZJJOJHB-DUXPYHPUSA-N
MW333.35 g/mol
LogP1.81
Rot. Bonds5

About (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 140752855) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID140752855
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name(E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILES[C-]#[N+]CCn1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)ccc1=O
InChIInChI=1S/C18H15N5O2/c1-20-6-7-23-11-13(3-5-17(23)25)14-8-15-12(2-4-16(19)24)9-21-18(15)22-10-14/h2-5,8-11H,6-7H2,(H2,19,24)(H,21,22)/b4-2+
InChIKeyDRBSHTSZJJOJHB-DUXPYHPUSA-N
XLogP1.81
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267738
(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123655456
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267837
3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123477122
(E)-3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264194
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(E)-3-[5-[4-(1,5-dimethylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705578
3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123880284
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 144894319
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 140752855) is (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is [C-]#[N+]CCn1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)ccc1=O.
What is the InChIKey of (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is DRBSHTSZJJOJHB-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-20-6-7-23-11-13(3-5-17(23)25)14-8-15-12(2-4-16(19)24)9-21-18(15)22-10-14/h2-5,8-11H,6-7H2,(H2,19,24)(H,21,22)/b4-2+.
What are the key properties of (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 333.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[1-(2-isocyanoethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 140752855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).