methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C18H17FN2O2 — CID 14994382

IUPACmethyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2[nH]ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2/c1-10(2)16-15(18(22)23-3)14(11-4-6-12(19)7-5-11)13-8-9-20-17(13)21-16/h4-10H,1-3H3,(H,20,21)
InChIKeyBLBRGOAYSNAIDU-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.28
Rot. Bonds3

About methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 14994382) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID14994382
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Namemethyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc2[nH]ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O2/c1-10(2)16-15(18(22)23-3)14(11-4-6-12(19)7-5-11)13-8-9-20-17(13)21-16/h4-10H,1-3H3,(H,20,21)
InChIKeyBLBRGOAYSNAIDU-UHFFFAOYSA-N
XLogP4.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 14994382) is methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C(C)C)nc2[nH]ccc2c1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is BLBRGOAYSNAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-10(2)16-15(18(22)23-3)14(11-4-6-12(19)7-5-11)13-8-9-20-17(13)21-16/h4-10H,1-3H3,(H,20,21).
What are the key properties of methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 312.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 14994382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).