ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C23H24FN3O5S — CID 90419512

IUPACethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCN(S(C)(=O)=O)CC2)[nH]c2nccc(-c3cc(F)ccc3OC)c12
InChIInChI=1S/C23H24FN3O5S/c1-4-32-23(28)20-19-16(17-13-15(24)5-6-18(17)31-2)7-10-25-22(19)26-21(20)14-8-11-27(12-9-14)33(3,29)30/h5-8,10,13H,4,9,11-12H2,1-3H3,(H,25,26)
InChIKeyAPCIEGUPNCWMGN-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 90419512) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID90419512
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Nameethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2=CCN(S(C)(=O)=O)CC2)[nH]c2nccc(-c3cc(F)ccc3OC)c12
InChIInChI=1S/C23H24FN3O5S/c1-4-32-23(28)20-19-16(17-13-15(24)5-6-18(17)31-2)7-10-25-22(19)26-21(20)14-8-11-27(12-9-14)33(3,29)30/h5-8,10,13H,4,9,11-12H2,1-3H3,(H,25,26)
InChIKeyAPCIEGUPNCWMGN-UHFFFAOYSA-N
XLogP3.60
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 90419512) is ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C2=CCN(S(C)(=O)=O)CC2)[nH]c2nccc(-c3cc(F)ccc3OC)c12.
What is the InChIKey of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is APCIEGUPNCWMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-4-32-23(28)20-19-16(17-13-15(24)5-6-18(17)31-2)7-10-25-22(19)26-21(20)14-8-11-27(12-9-14)33(3,29)30/h5-8,10,13H,4,9,11-12H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 90419512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).