4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

C16H18N4O — CID 143731741

IUPAC4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILES[H]/N=C/C(=C\N)c1c[nH]c2ncc(C3CCC(=O)CC3)cc12
InChIInChI=1S/C16H18N4O/c17-6-12(7-18)15-9-20-16-14(15)5-11(8-19-16)10-1-3-13(21)4-2-10/h5-10,17H,1-4,18H2,(H,19,20)/b12-7+,17-6+
InChIKeyIAXKRSLEPBMEHY-VPEJCOASSA-N
MW282.35 g/mol
LogP2.74
Rot. Bonds3

About 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 143731741) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID143731741
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILES[H]/N=C/C(=C\N)c1c[nH]c2ncc(C3CCC(=O)CC3)cc12
InChIInChI=1S/C16H18N4O/c17-6-12(7-18)15-9-20-16-14(15)5-11(8-19-16)10-1-3-13(21)4-2-10/h5-10,17H,1-4,18H2,(H,19,20)/b12-7+,17-6+
InChIKeyIAXKRSLEPBMEHY-VPEJCOASSA-N
XLogP2.74
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 143731741) is 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is [H]/N=C/C(=C\N)c1c[nH]c2ncc(C3CCC(=O)CC3)cc12.
What is the InChIKey of 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is IAXKRSLEPBMEHY-VPEJCOASSA-N. The full InChI is InChI=1S/C16H18N4O/c17-6-12(7-18)15-9-20-16-14(15)5-11(8-19-16)10-1-3-13(21)4-2-10/h5-10,17H,1-4,18H2,(H,19,20)/b12-7+,17-6+.
What are the key properties of 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 282.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 143731741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).