(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C17H18N4O — CID 6859437

IUPAC(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncccc12)C(=O)NC1CCCCC1
InChIInChI=1S/C17H18N4O/c18-10-12(17(22)21-14-5-2-1-3-6-14)9-13-11-20-16-15(13)7-4-8-19-16/h4,7-9,11,14H,1-3,5-6H2,(H,19,20)(H,21,22)/b12-9+
InChIKeyHEDYMTBIPXQVJS-FMIVXFBMSA-N
MW294.36 g/mol
LogP2.92
Rot. Bonds3

About (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 6859437) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID6859437
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncccc12)C(=O)NC1CCCCC1
InChIInChI=1S/C17H18N4O/c18-10-12(17(22)21-14-5-2-1-3-6-14)9-13-11-20-16-15(13)7-4-8-19-16/h4,7-9,11,14H,1-3,5-6H2,(H,19,20)(H,21,22)/b12-9+
InChIKeyHEDYMTBIPXQVJS-FMIVXFBMSA-N
XLogP2.92
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 6859437) is (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is N#C/C(=C\c1c[nH]c2ncccc12)C(=O)NC1CCCCC1.
What is the InChIKey of (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is HEDYMTBIPXQVJS-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H18N4O/c18-10-12(17(22)21-14-5-2-1-3-6-14)9-13-11-20-16-15(13)7-4-8-19-16/h4,7-9,11,14H,1-3,5-6H2,(H,19,20)(H,21,22)/b12-9+.
What are the key properties of (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 294.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 6859437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).