ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate

C19H25FN2O3 — CID 142590005

IUPACethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n([C@H](C)C2CCC(O)CC2)c2ncc(F)cc12
InChIInChI=1S/C19H25FN2O3/c1-4-25-19(24)17-12(3)22(18-16(17)9-14(20)10-21-18)11(2)13-5-7-15(23)8-6-13/h9-11,13,15,23H,4-8H2,1-3H3/t11-,13?,15?/m1/s1
InChIKeyYKHRWLYLAKUFET-NUYPLMSZSA-N
MW348.42 g/mol
LogP3.77
Rot. Bonds4

About ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 142590005) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID142590005
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nameethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n([C@H](C)C2CCC(O)CC2)c2ncc(F)cc12
InChIInChI=1S/C19H25FN2O3/c1-4-25-19(24)17-12(3)22(18-16(17)9-14(20)10-21-18)11(2)13-5-7-15(23)8-6-13/h9-11,13,15,23H,4-8H2,1-3H3/t11-,13?,15?/m1/s1
InChIKeyYKHRWLYLAKUFET-NUYPLMSZSA-N
XLogP3.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate (CID 142590005) is ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C)n([C@H](C)C2CCC(O)CC2)c2ncc(F)cc12.
What is the InChIKey of ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is YKHRWLYLAKUFET-NUYPLMSZSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-4-25-19(24)17-12(3)22(18-16(17)9-14(20)10-21-18)11(2)13-5-7-15(23)8-6-13/h9-11,13,15,23H,4-8H2,1-3H3/t11-,13?,15?/m1/s1.
What are the key properties of ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[(1R)-1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 142590005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).