1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one

C120H117Cl2F2N11O11 — CID 158129971

IUPAC1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(C#Cc2cn(C)c3ccccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3cc(F)ccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc2nc(-c3ccccc3N)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4ccc(F)cc34)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4ccccc34)oc2c1.CC(C)C(=O)Cc1ccc2nc(C3=CN(C)CC3)oc2c1
InChIInChI=1S/C22H20ClNO.C21H20ClFN2O2.C21H19FN2O2.C21H20N2O2.C18H18N2O2.C17H20N2O2/c1-15(2)22(25)13-16-8-9-17(20(23)12-16)10-11-18-14-24(3)21-7-5-4-6-19(18)21;1-12(2)20(26)9-13-4-7-18(17(22)8-13)24-21(27)16-11-25(3)19-10-14(23)5-6-15(16)19;1-12(2)19(25)8-13-4-6-17-20(9-13)26-21(23-17)16-11-24(3)18-7-5-14(22)10-15(16)18;1-13(2)19(24)10-14-8-9-17-20(11-14)25-21(22-17)16-12-23(3)18-7-5-4-6-15(16)18;1-11(2)16(21)9-12-7-8-15-17(10-12)22-18(20-15)13-5-3-4-6-14(13)19;1-11(2)15(20)8-12-4-5-14-16(9-12)21-17(18-14)13-6-7-19(3)10-13/h4-9,12,14-15H,13H2,1-3H3;4-8,10-12H,9H2,1-3H3,(H,24,27);4-7,9-12H,8H2,1-3H3;4-9,11-13H,10H2,1-3H3;3-8,10-11H,9,19H2,1-2H3;4-5,9-11H,6-8H2,1-3H3
InChIKeyFSQOULQAZVDRMP-UHFFFAOYSA-N
MW1998.22 g/mol
LogP26.75
Rot. Bonds24

About 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one

1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one (PubChem CID 158129971) has the molecular formula C120H117Cl2F2N11O11 and a molecular weight of 1998.22 g/mol. Its IUPAC name is 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one.

Molecular Properties

Compound Name1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one
PubChem CID158129971
Molecular FormulaC120H117Cl2F2N11O11
Molecular Weight1998.22 g/mol
Exact Mass1995.83
IUPAC Name1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(C#Cc2cn(C)c3ccccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3cc(F)ccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc2nc(-c3ccccc3N)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4ccc(F)cc34)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4ccccc34)oc2c1.CC(C)C(=O)Cc1ccc2nc(C3=CN(C)CC3)oc2c1
InChIInChI=1S/C22H20ClNO.C21H20ClFN2O2.C21H19FN2O2.C21H20N2O2.C18H18N2O2.C17H20N2O2/c1-15(2)22(25)13-16-8-9-17(20(23)12-16)10-11-18-14-24(3)21-7-5-4-6-19(18)21;1-12(2)20(26)9-13-4-7-18(17(22)8-13)24-21(27)16-11-25(3)19-10-14(23)5-6-15(16)19;1-12(2)19(25)8-13-4-6-17-20(9-13)26-21(23-17)16-11-24(3)18-7-5-14(22)10-15(16)18;1-13(2)19(24)10-14-8-9-17-20(11-14)25-21(22-17)16-12-23(3)18-7-5-4-6-15(16)18;1-11(2)16(21)9-12-7-8-15-17(10-12)22-18(20-15)13-5-3-4-6-14(13)19;1-11(2)15(20)8-12-4-5-14-16(9-12)21-17(18-14)13-6-7-19(3)10-13/h4-9,12,14-15H,13H2,1-3H3;4-8,10-12H,9H2,1-3H3,(H,24,27);4-7,9-12H,8H2,1-3H3;4-9,11-13H,10H2,1-3H3;3-8,10-11H,9,19H2,1-2H3;4-5,9-11H,6-8H2,1-3H3
InChIKeyFSQOULQAZVDRMP-UHFFFAOYSA-N
XLogP26.75
TPSA284.62 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.22
LogP ≤ 526.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one?
The IUPAC name of 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one (CID 158129971) is 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one.
What is the SMILES notation for 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one?
The canonical SMILES for 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one is CC(C)C(=O)Cc1ccc(C#Cc2cn(C)c3ccccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc(NC(=O)c2cn(C)c3cc(F)ccc23)c(Cl)c1.CC(C)C(=O)Cc1ccc2nc(-c3ccccc3N)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4ccc(F)cc34)oc2c1.CC(C)C(=O)Cc1ccc2nc(-c3cn(C)c4ccccc34)oc2c1.CC(C)C(=O)Cc1ccc2nc(C3=CN(C)CC3)oc2c1.
What is the InChIKey of 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one?
The InChIKey is FSQOULQAZVDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO.C21H20ClFN2O2.C21H19FN2O2.C21H20N2O2.C18H18N2O2.C17H20N2O2/c1-15(2)22(25)13-16-8-9-17(20(23)12-16)10-11-18-14-24(3)21-7-5-4-6-19(18)21;1-12(2)20(26)9-13-4-7-18(17(22)8-13)24-21(27)16-11-25(3)19-10-14(23)5-6-15(16)19;1-12(2)19(25)8-13-4-6-17-20(9-13)26-21(23-17)16-11-24(3)18-7-5-14(22)10-15(16)18;1-13(2)19(24)10-14-8-9-17-20(11-14)25-21(22-17)16-12-23(3)18-7-5-4-6-15(16)18;1-11(2)16(21)9-12-7-8-15-17(10-12)22-18(20-15)13-5-3-4-6-14(13)19;1-11(2)15(20)8-12-4-5-14-16(9-12)21-17(18-14)13-6-7-19(3)10-13/h4-9,12,14-15H,13H2,1-3H3;4-8,10-12H,9H2,1-3H3,(H,24,27);4-7,9-12H,8H2,1-3H3;4-9,11-13H,10H2,1-3H3;3-8,10-11H,9,19H2,1-2H3;4-5,9-11H,6-8H2,1-3H3.
What are the key properties of 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one?
1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one has a molecular weight of 1998.22 g/mol, XLogP of 26.75, 24 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminophenyl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[2-(1-methylindol-3-yl)ethynyl]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-6-fluoro-1-methylindole-3-carboxamide;1-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;3-methyl-1-[2-(1-methyl-2,3-dihydropyrrol-4-yl)-1,3-benzoxazol-6-yl]butan-2-one;3-methyl-1-[2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]butan-2-one is sourced from PubChem (CID 158129971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).