ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate

C20H21FN2O3 — CID 68666017

IUPACethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1ncc2c(ccn2Cc2ccc(F)cc2)c1CCCO
InChIInChI=1S/C20H21FN2O3/c1-2-26-20(25)19-17(4-3-11-24)16-9-10-23(18(16)12-22-19)13-14-5-7-15(21)8-6-14/h5-10,12,24H,2-4,11,13H2,1H3
InChIKeyUAMRTYYWCKJTNV-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.33
Rot. Bonds7

About ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 68666017) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID68666017
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1ncc2c(ccn2Cc2ccc(F)cc2)c1CCCO
InChIInChI=1S/C20H21FN2O3/c1-2-26-20(25)19-17(4-3-11-24)16-9-10-23(18(16)12-22-19)13-14-5-7-15(21)8-6-14/h5-10,12,24H,2-4,11,13H2,1H3
InChIKeyUAMRTYYWCKJTNV-UHFFFAOYSA-N
XLogP3.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate (CID 68666017) is ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate is CCOC(=O)c1ncc2c(ccn2Cc2ccc(F)cc2)c1CCCO.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is UAMRTYYWCKJTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-2-26-20(25)19-17(4-3-11-24)16-9-10-23(18(16)12-22-19)13-14-5-7-15(21)8-6-14/h5-10,12,24H,2-4,11,13H2,1H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-4-(3-hydroxypropyl)pyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 68666017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).