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

C21H17N5O2 — CID 118267327

IUPAC(E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCn1ccnc1C(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1
InChIInChI=1S/C21H17N5O2/c1-26-9-8-23-21(26)19(28)14-4-2-13(3-5-14)16-10-17-15(6-7-18(22)27)11-24-20(17)25-12-16/h2-12H,1H3,(H2,22,27)(H,24,25)/b7-6+
InChIKeyLDIQLVKPEDECRL-VOTSOKGWSA-N
MW371.40 g/mol
LogP2.69
Rot. Bonds5

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

(E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267327) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267327
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name(E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCn1ccnc1C(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1
InChIInChI=1S/C21H17N5O2/c1-26-9-8-23-21(26)19(28)14-4-2-13(3-5-14)16-10-17-15(6-7-18(22)27)11-24-20(17)25-12-16/h2-12H,1H3,(H2,22,27)(H,24,25)/b7-6+
InChIKeyLDIQLVKPEDECRL-VOTSOKGWSA-N
XLogP2.69
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267327) is (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is Cn1ccnc1C(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is LDIQLVKPEDECRL-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-26-9-8-23-21(26)19(28)14-4-2-13(3-5-14)16-10-17-15(6-7-18(22)27)11-24-20(17)25-12-16/h2-12H,1H3,(H2,22,27)(H,24,25)/b7-6+.
What are the key properties of (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 371.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).