ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate

C18H18FN3O — CID 147393478

IUPACethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C)c(Cn2ccc3ncccc32)c(F)c1
InChIInChI=1S/C18H18FN3O/c1-3-23-18(20)13-9-12(2)14(15(19)10-13)11-22-8-6-16-17(22)5-4-7-21-16/h4-10,20H,3,11H2,1-2H3/b20-18-
InChIKeyDNINLGHUTWTQEA-ZZEZOPTASA-N
MW311.36 g/mol
LogP3.89
Rot. Bonds4

About ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate

ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate (PubChem CID 147393478) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate
PubChem CID147393478
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Nameethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C)c(Cn2ccc3ncccc32)c(F)c1
InChIInChI=1S/C18H18FN3O/c1-3-23-18(20)13-9-12(2)14(15(19)10-13)11-22-8-6-16-17(22)5-4-7-21-16/h4-10,20H,3,11H2,1-2H3/b20-18-
InChIKeyDNINLGHUTWTQEA-ZZEZOPTASA-N
XLogP3.89
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate?
The IUPAC name of ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate (CID 147393478) is ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate.
What is the SMILES notation for ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate?
The canonical SMILES for ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate is [H]/N=C(\OCC)c1cc(C)c(Cn2ccc3ncccc32)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate?
The InChIKey is DNINLGHUTWTQEA-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H18FN3O/c1-3-23-18(20)13-9-12(2)14(15(19)10-13)11-22-8-6-16-17(22)5-4-7-21-16/h4-10,20H,3,11H2,1-2H3/b20-18-.
What are the key properties of ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate?
ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate has a molecular weight of 311.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-methyl-4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)benzenecarboximidate is sourced from PubChem (CID 147393478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).