4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C17H20N2O — CID 171083388

IUPAC4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=C(C)/C=C(C(\C)=C/C)/c1cn(C)c(=O)c2[nH]ccc12
InChIInChI=1S/C17H20N2O/c1-6-12(4)14(9-11(2)3)15-10-19(5)17(20)16-13(15)7-8-18-16/h6-10,18H,2H2,1,3-5H3/b12-6-,14-9+
InChIKeyXQWYAHCKSICNJN-VXQHEWBCSA-N
MW268.36 g/mol
LogP3.79
Rot. Bonds3

About 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171083388) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171083388
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC=C(C)/C=C(C(\C)=C/C)/c1cn(C)c(=O)c2[nH]ccc12
InChIInChI=1S/C17H20N2O/c1-6-12(4)14(9-11(2)3)15-10-19(5)17(20)16-13(15)7-8-18-16/h6-10,18H,2H2,1,3-5H3/b12-6-,14-9+
InChIKeyXQWYAHCKSICNJN-VXQHEWBCSA-N
XLogP3.79
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171083388) is 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is C=C(C)/C=C(C(\C)=C/C)/c1cn(C)c(=O)c2[nH]ccc12.
What is the InChIKey of 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XQWYAHCKSICNJN-VXQHEWBCSA-N. The full InChI is InChI=1S/C17H20N2O/c1-6-12(4)14(9-11(2)3)15-10-19(5)17(20)16-13(15)7-8-18-16/h6-10,18H,2H2,1,3-5H3/b12-6-,14-9+.
What are the key properties of 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 268.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171083388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).