(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C21H18FN3O2 — CID 156697055

IUPAC(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5N=C34)ccc2[nH]1
InChIInChI=1S/C21H18FN3O2/c1-11-7-18-15(10-16(11)22)19(26)21(27)5-6-25(20(21)24-18)14-3-4-17-13(9-14)8-12(2)23-17/h3-4,7-10,23,27H,5-6H2,1-2H3/t21-/m1/s1
InChIKeySJJOIPSSNMWSHC-OAQYLSRUSA-N
MW363.39 g/mol
LogP3.79
Rot. Bonds1

About (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 156697055) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID156697055
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5N=C34)ccc2[nH]1
InChIInChI=1S/C21H18FN3O2/c1-11-7-18-15(10-16(11)22)19(26)21(27)5-6-25(20(21)24-18)14-3-4-17-13(9-14)8-12(2)23-17/h3-4,7-10,23,27H,5-6H2,1-2H3/t21-/m1/s1
InChIKeySJJOIPSSNMWSHC-OAQYLSRUSA-N
XLogP3.79
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 156697055) is (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5N=C34)ccc2[nH]1.
What is the InChIKey of (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is SJJOIPSSNMWSHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-11-7-18-15(10-16(11)22)19(26)21(27)5-6-25(20(21)24-18)14-3-4-17-13(9-14)8-12(2)23-17/h3-4,7-10,23,27H,5-6H2,1-2H3/t21-/m1/s1.
What are the key properties of (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 363.39 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 156697055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).