methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate

C17H12FN3O2 — CID 175897890

IUPACmethyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1c(C#N)c2ccncc2n1Cc1cccc(F)c1
InChIInChI=1S/C17H12FN3O2/c1-23-17(22)16-14(8-19)13-5-6-20-9-15(13)21(16)10-11-3-2-4-12(18)7-11/h2-7,9H,10H2,1H3
InChIKeySXCNBKJOXFSUGI-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.88
Rot. Bonds3

About methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate

methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 175897890) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID175897890
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Namemethyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1c(C#N)c2ccncc2n1Cc1cccc(F)c1
InChIInChI=1S/C17H12FN3O2/c1-23-17(22)16-14(8-19)13-5-6-20-9-15(13)21(16)10-11-3-2-4-12(18)7-11/h2-7,9H,10H2,1H3
InChIKeySXCNBKJOXFSUGI-UHFFFAOYSA-N
XLogP2.88
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate (CID 175897890) is methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate is COC(=O)c1c(C#N)c2ccncc2n1Cc1cccc(F)c1.
What is the InChIKey of methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is SXCNBKJOXFSUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c1-23-17(22)16-14(8-19)13-5-6-20-9-15(13)21(16)10-11-3-2-4-12(18)7-11/h2-7,9H,10H2,1H3.
What are the key properties of methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate?
methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 309.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 175897890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).