ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate

C18H17FN2O2 — CID 69158651

IUPACethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2ncccc2n1Cc1ccc(F)c(C)c1
InChIInChI=1S/C18H17FN2O2/c1-3-23-18(22)17-10-15-16(5-4-8-20-15)21(17)11-13-6-7-14(19)12(2)9-13/h4-10H,3,11H2,1-2H3
InChIKeyLDNSRIVWCLODOQ-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.71
Rot. Bonds4

About ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 69158651) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID69158651
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Nameethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2ncccc2n1Cc1ccc(F)c(C)c1
InChIInChI=1S/C18H17FN2O2/c1-3-23-18(22)17-10-15-16(5-4-8-20-15)21(17)11-13-6-7-14(19)12(2)9-13/h4-10H,3,11H2,1-2H3
InChIKeyLDNSRIVWCLODOQ-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate (CID 69158651) is ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1cc2ncccc2n1Cc1ccc(F)c(C)c1.
What is the InChIKey of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is LDNSRIVWCLODOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-3-23-18(22)17-10-15-16(5-4-8-20-15)21(17)11-13-6-7-14(19)12(2)9-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 312.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluoro-3-methylphenyl)methyl]pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 69158651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).