2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile

C76H60F5N9O8S — CID 160647578

IUPAC2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile
SMILESCC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)ccc2n1Cc1cc(S(C)(=O)=O)cc(C#N)c1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2c(N)c[nH]c2cc1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1F
InChIInChI=1S/C26H21F2N3O2.C25H19F2N3O2.C25H20FN3O4S/c1-13-7-18-23(10-19(13)27)31(12-15-8-17-21(29)11-30-22(17)9-20(15)28)26(14(2)32)25(18)16-5-3-4-6-24(16)33;1-13-7-18-22(10-19(13)26)30(12-16-8-15-11-28-29-21(15)9-20(16)27)25(14(2)31)24(18)17-5-3-4-6-23(17)32;1-14-6-7-21-20(9-14)22(19-5-4-8-28-25(19)31)24(15(2)30)29(21)13-17-11-18(34(3,32)33)10-16(12-27)23(17)26/h3-5,7-11,30H,6,12,29H2,1-2H3;3-5,7-11H,6,12H2,1-2H3,(H,28,29);4-11H,13H2,1-3H3,(H,28,31)
InChIKeyRJZJHQCEGQIMDV-UHFFFAOYSA-N
MW1354.43 g/mol
LogP14.69
Rot. Bonds13

About 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile

2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile (PubChem CID 160647578) has the molecular formula C76H60F5N9O8S and a molecular weight of 1354.43 g/mol. Its IUPAC name is 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile
PubChem CID160647578
Molecular FormulaC76H60F5N9O8S
Molecular Weight1354.43 g/mol
Exact Mass1353.42
IUPAC Name2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile
SMILESCC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)ccc2n1Cc1cc(S(C)(=O)=O)cc(C#N)c1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2c(N)c[nH]c2cc1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1F
InChIInChI=1S/C26H21F2N3O2.C25H19F2N3O2.C25H20FN3O4S/c1-13-7-18-23(10-19(13)27)31(12-15-8-17-21(29)11-30-22(17)9-20(15)28)26(14(2)32)25(18)16-5-3-4-6-24(16)33;1-13-7-18-22(10-19(13)26)30(12-16-8-15-11-28-29-21(15)9-20(16)27)25(14(2)31)24(18)17-5-3-4-6-23(17)32;1-14-6-7-21-20(9-14)22(19-5-4-8-28-25(19)31)24(15(2)30)29(21)13-17-11-18(34(3,32)33)10-16(12-27)23(17)26/h3-5,7-11,30H,6,12,29H2,1-2H3;3-5,7-11H,6,12H2,1-2H3,(H,28,29);4-11H,13H2,1-3H3,(H,28,31)
InChIKeyRJZJHQCEGQIMDV-UHFFFAOYSA-N
XLogP14.69
TPSA261.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.43
LogP ≤ 514.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile?
The IUPAC name of 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile (CID 160647578) is 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile?
The canonical SMILES for 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile is CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)ccc2n1Cc1cc(S(C)(=O)=O)cc(C#N)c1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2c(N)c[nH]c2cc1F.CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1F.
What is the InChIKey of 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile?
The InChIKey is RJZJHQCEGQIMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2.C25H19F2N3O2.C25H20FN3O4S/c1-13-7-18-23(10-19(13)27)31(12-15-8-17-21(29)11-30-22(17)9-20(15)28)26(14(2)32)25(18)16-5-3-4-6-24(16)33;1-13-7-18-22(10-19(13)26)30(12-16-8-15-11-28-29-21(15)9-20(16)27)25(14(2)31)24(18)17-5-3-4-6-23(17)32;1-14-6-7-21-20(9-14)22(19-5-4-8-28-25(19)31)24(15(2)30)29(21)13-17-11-18(34(3,32)33)10-16(12-27)23(17)26/h3-5,7-11,30H,6,12,29H2,1-2H3;3-5,7-11H,6,12H2,1-2H3,(H,28,29);4-11H,13H2,1-3H3,(H,28,31).
What are the key properties of 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile?
2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile has a molecular weight of 1354.43 g/mol, XLogP of 14.69, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-6-fluoro-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one;3-[[2-acetyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indol-1-yl]methyl]-2-fluoro-5-methylsulfonylbenzonitrile is sourced from PubChem (CID 160647578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).