propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate

C20H23FN2O2 — CID 59158347

IUPACpropan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCC2(C)C
InChIInChI=1S/C20H23FN2O2/c1-12(2)25-19(24)18-17-16(20(3,4)11-23-17)14(10-22-18)9-13-5-7-15(21)8-6-13/h5-8,10,12,23H,9,11H2,1-4H3
InChIKeyLGNHZMACMFAVLH-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.08
Rot. Bonds4

About propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate

propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate (PubChem CID 59158347) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate
PubChem CID59158347
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Namepropan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCC2(C)C
InChIInChI=1S/C20H23FN2O2/c1-12(2)25-19(24)18-17-16(20(3,4)11-23-17)14(10-22-18)9-13-5-7-15(21)8-6-13/h5-8,10,12,23H,9,11H2,1-4H3
InChIKeyLGNHZMACMFAVLH-UHFFFAOYSA-N
XLogP4.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?
The IUPAC name of propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate (CID 59158347) is propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?
The canonical SMILES for propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCC2(C)C.
What is the InChIKey of propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?
The InChIKey is LGNHZMACMFAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-12(2)25-19(24)18-17-16(20(3,4)11-23-17)14(10-22-18)9-13-5-7-15(21)8-6-13/h5-8,10,12,23H,9,11H2,1-4H3.
What are the key properties of propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate?
propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 59158347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).