(3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine

C21H21FN4O3S — CID 168874314

IUPAC(3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(F)c3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C21H21FN4O3S/c1-13-12-29-10-9-25(13)19-11-18(14-3-4-17(22)20-15(14)5-7-23-20)24-21-16(19)6-8-26(21)30(2,27)28/h3-8,11,13,23H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyZWGZEXSRZRQWRU-CYBMUJFWSA-N
MW428.49 g/mol
LogP3.36
Rot. Bonds3

About (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine

(3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine (PubChem CID 168874314) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine
PubChem CID168874314
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name(3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccc(F)c3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C21H21FN4O3S/c1-13-12-29-10-9-25(13)19-11-18(14-3-4-17(22)20-15(14)5-7-23-20)24-21-16(19)6-8-26(21)30(2,27)28/h3-8,11,13,23H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyZWGZEXSRZRQWRU-CYBMUJFWSA-N
XLogP3.36
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-methyl-4-[7-methylsulfonyl-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 168874303
(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155654946
(3R)-3-methyl-4-[6-(1-methylsulfonylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 137498333
(3R)-4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720884
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
N-[[3-fluoro-4-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 43542420
4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
CID 54761647
4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
CID 54761646
(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
CID 164792388

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine (CID 168874314) is (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(-c2ccc(F)c3[nH]ccc23)nc2c1ccn2S(C)(=O)=O.
What is the InChIKey of (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine?
The InChIKey is ZWGZEXSRZRQWRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-13-12-29-10-9-25(13)19-11-18(14-3-4-17(22)20-15(14)5-7-23-20)24-21-16(19)6-8-26(21)30(2,27)28/h3-8,11,13,23H,9-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine?
(3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine has a molecular weight of 428.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-(7-fluoro-1H-indol-4-yl)-1-methylsulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 168874314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).