(3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one

C91H81F4N11O12S — CID 158507544

IUPAC(3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one
SMILESCOc1cc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C)cc4C=C23)ccn1.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3cccs3)C1=C2.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3cnn(C)c3)C1=N2.Cc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5C=C34)ccc2o1.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnn(C)c3)C1=C2
InChIInChI=1S/C22H18FNO3.C19H17FN2O3.C17H14FNO2S.C17H17N3O2.C16H15FN4O2/c1-12-7-14-10-20-22(26,21(25)17(14)11-18(12)23)5-6-24(20)16-3-4-19-15(9-16)8-13(2)27-19;1-11-7-12-8-16-19(24,18(23)14(12)10-15(11)20)4-6-22(16)13-3-5-21-17(9-13)25-2;1-10-7-11-8-14-17(21,16(20)12(11)9-13(10)18)4-5-19(14)15-3-2-6-22-15;1-11-3-4-12-8-15-17(22,16(21)14(12)7-11)5-6-20(15)13-9-18-19(2)10-13;1-9-5-13-11(6-12(9)17)14(22)16(23)3-4-21(15(16)19-13)10-7-18-20(2)8-10/h3-4,7-11,26H,5-6H2,1-2H3;3,5,7-10,24H,4,6H2,1-2H3;2-3,6-9,21H,4-5H2,1H3;3-4,7-10,22H,5-6H2,1-2H3;5-8,23H,3-4H2,1-2H3/t22-;19-;2*17-;16-/m00001/s1
InChIKeyHKQIDZAONDNQPU-OTOMUAAGSA-N
MW1628.77 g/mol
LogP14.10
Rot. Bonds6

About (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one

(3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one (PubChem CID 158507544) has the molecular formula C91H81F4N11O12S and a molecular weight of 1628.77 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one.

Molecular Properties

Compound Name(3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one
PubChem CID158507544
Molecular FormulaC91H81F4N11O12S
Molecular Weight1628.77 g/mol
Exact Mass1627.57
IUPAC Name(3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one
SMILESCOc1cc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C)cc4C=C23)ccn1.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3cccs3)C1=C2.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3cnn(C)c3)C1=N2.Cc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5C=C34)ccc2o1.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnn(C)c3)C1=C2
InChIInChI=1S/C22H18FNO3.C19H17FN2O3.C17H14FNO2S.C17H17N3O2.C16H15FN4O2/c1-12-7-14-10-20-22(26,21(25)17(14)11-18(12)23)5-6-24(20)16-3-4-19-15(9-16)8-13(2)27-19;1-11-7-12-8-16-19(24,18(23)14(12)10-15(11)20)4-6-22(16)13-3-5-21-17(9-13)25-2;1-10-7-11-8-14-17(21,16(20)12(11)9-13(10)18)4-5-19(14)15-3-2-6-22-15;1-11-3-4-12-8-15-17(22,16(21)14(12)7-11)5-6-20(15)13-9-18-19(2)10-13;1-9-5-13-11(6-12(9)17)14(22)16(23)3-4-21(15(16)19-13)10-7-18-20(2)8-10/h3-4,7-11,26H,5-6H2,1-2H3;3,5,7-10,24H,4,6H2,1-2H3;2-3,6-9,21H,4-5H2,1H3;3-4,7-10,22H,5-6H2,1-2H3;5-8,23H,3-4H2,1-2H3/t22-;19-;2*17-;16-/m00001/s1
InChIKeyHKQIDZAONDNQPU-OTOMUAAGSA-N
XLogP14.10
TPSA285.96 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.77
LogP ≤ 514.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one?
The IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one (CID 158507544) is (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one.
What is the SMILES notation for (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one?
The canonical SMILES for (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one is COc1cc(N2CC[C@@]3(O)C(=O)c4cc(F)c(C)cc4C=C23)ccn1.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3cccs3)C1=C2.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3cnn(C)c3)C1=N2.Cc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5C=C34)ccc2o1.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cnn(C)c3)C1=C2.
What is the InChIKey of (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one?
The InChIKey is HKQIDZAONDNQPU-OTOMUAAGSA-N. The full InChI is InChI=1S/C22H18FNO3.C19H17FN2O3.C17H14FNO2S.C17H17N3O2.C16H15FN4O2/c1-12-7-14-10-20-22(26,21(25)17(14)11-18(12)23)5-6-24(20)16-3-4-19-15(9-16)8-13(2)27-19;1-11-7-12-8-16-19(24,18(23)14(12)10-15(11)20)4-6-22(16)13-3-5-21-17(9-13)25-2;1-10-7-11-8-14-17(21,16(20)12(11)9-13(10)18)4-5-19(14)15-3-2-6-22-15;1-11-3-4-12-8-15-17(22,16(21)14(12)7-11)5-6-20(15)13-9-18-19(2)10-13;1-9-5-13-11(6-12(9)17)14(22)16(23)3-4-21(15(16)19-13)10-7-18-20(2)8-10/h3-4,7-11,26H,5-6H2,1-2H3;3,5,7-10,24H,4,6H2,1-2H3;2-3,6-9,21H,4-5H2,1H3;3-4,7-10,22H,5-6H2,1-2H3;5-8,23H,3-4H2,1-2H3/t22-;19-;2*17-;16-/m00001/s1.
What are the key properties of (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one?
(3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one has a molecular weight of 1628.77 g/mol, XLogP of 14.10, 6 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-hydroxy-6-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-1-(2-methoxy-4-pyridinyl)-7-methyl-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1-benzofuran-5-yl)-2,3-dihydrobenzo[f]indol-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(1-methylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-thiophen-2-yl-2,3-dihydrobenzo[f]indol-4-one is sourced from PubChem (CID 158507544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).