2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

C78H73BBrF10N9O6 — CID 163865373

IUPAC2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESC=CC(=O)Cc1ccc(F)cc1F.Cn1ccc(-c2ccc(F)cc2N)c1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)c1.Cn1ccc2c3ccc(F)cc3[nH]c(=O)c21.Cn1ccc2c3ccc(F)cc3n(CCC(=O)Cc3ccc(F)cc3F)c(=O)c21.Nc1cc(F)ccc1Br.Nc1ccc(F)cc1F
InChIInChI=1S/C22H17F3N2O2.C12H9FN2O.C11H18BNO2.C11H11FN2.C10H8F2O.C6H5BrFN.C6H5F2N/c1-26-8-7-18-17-5-4-15(24)12-20(17)27(22(29)21(18)26)9-6-16(28)10-13-2-3-14(23)11-19(13)25;1-15-5-4-9-8-3-2-7(13)6-10(8)14-12(16)11(9)15;1-10(2)11(3,4)15-12(14-10)9-6-7-13(5)8-9;1-14-5-4-8(7-14)10-3-2-9(12)6-11(10)13;1-2-9(13)5-7-3-4-8(11)6-10(7)12;7-5-2-1-4(8)3-6(5)9;7-4-1-2-6(9)5(8)3-4/h2-5,7-8,11-12H,6,9-10H2,1H3;2-6H,1H3,(H,14,16);6-8H,1-5H3;2-7H,13H2,1H3;2-4,6H,1,5H2;2*1-3H,9H2
InChIKeyPGEACLPXNCKPGN-UHFFFAOYSA-N
MW1513.19 g/mol
LogP15.99
Rot. Bonds10

About 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (PubChem CID 163865373) has the molecular formula C78H73BBrF10N9O6 and a molecular weight of 1513.19 g/mol. Its IUPAC name is 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole.

Molecular Properties

Compound Name2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
PubChem CID163865373
Molecular FormulaC78H73BBrF10N9O6
Molecular Weight1513.19 g/mol
Exact Mass1511.48
IUPAC Name2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESC=CC(=O)Cc1ccc(F)cc1F.Cn1ccc(-c2ccc(F)cc2N)c1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)c1.Cn1ccc2c3ccc(F)cc3[nH]c(=O)c21.Cn1ccc2c3ccc(F)cc3n(CCC(=O)Cc3ccc(F)cc3F)c(=O)c21.Nc1cc(F)ccc1Br.Nc1ccc(F)cc1F
InChIInChI=1S/C22H17F3N2O2.C12H9FN2O.C11H18BNO2.C11H11FN2.C10H8F2O.C6H5BrFN.C6H5F2N/c1-26-8-7-18-17-5-4-15(24)12-20(17)27(22(29)21(18)26)9-6-16(28)10-13-2-3-14(23)11-19(13)25;1-15-5-4-9-8-3-2-7(13)6-10(8)14-12(16)11(9)15;1-10(2)11(3,4)15-12(14-10)9-6-7-13(5)8-9;1-14-5-4-8(7-14)10-3-2-9(12)6-11(10)13;1-2-9(13)5-7-3-4-8(11)6-10(7)12;7-5-2-1-4(8)3-6(5)9;7-4-1-2-6(9)5(8)3-4/h2-5,7-8,11-12H,6,9-10H2,1H3;2-6H,1H3,(H,14,16);6-8H,1-5H3;2-7H,13H2,1H3;2-4,6H,1,5H2;2*1-3H,9H2
InChIKeyPGEACLPXNCKPGN-UHFFFAOYSA-N
XLogP15.99
TPSA205.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001513.19
LogP ≤ 515.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-(1-benzoyl-4-fluoroindol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-1H-indol-3-yl)-2-oxoacetamide;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
CID 157383629
5-fluoro-N-methyl-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-3-methyl-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;6-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-(1-pyridin-2-ylethyl)-1H-indole-2-carboxamide;N-(1-pyridin-2-ylethyl)-1H-indole-2-carboxamide
CID 157980440
4-bromo-1H-indole;5-[2-(diethylamino)ethyl]-2-[(Z)-[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;4-(2,3-difluorophenyl)-1,3-dihydroindol-2-one;4-(2,3-difluorophenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 159925762
5-fluoro-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-3-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;4-fluoro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-(1-phenylethyl)-1H-indole-2-carboxamide;7-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-fluoro-N-(1-pyridin-4-ylethyl)-1H-indole-2-carboxamide;N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 161960872
2-bromo-4,5-difluoroaniline;3-(7,8-difluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;7,8-difluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;4,5-difluoro-2-(2-methylpyrazol-3-yl)aniline;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7,8-difluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163792357

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The IUPAC name of 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole (CID 163865373) is 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole.
What is the SMILES notation for 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The canonical SMILES for 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole is C=CC(=O)Cc1ccc(F)cc1F.Cn1ccc(-c2ccc(F)cc2N)c1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)c1.Cn1ccc2c3ccc(F)cc3[nH]c(=O)c21.Cn1ccc2c3ccc(F)cc3n(CCC(=O)Cc3ccc(F)cc3F)c(=O)c21.Nc1cc(F)ccc1Br.Nc1ccc(F)cc1F.
What is the InChIKey of 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The InChIKey is PGEACLPXNCKPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2.C12H9FN2O.C11H18BNO2.C11H11FN2.C10H8F2O.C6H5BrFN.C6H5F2N/c1-26-8-7-18-17-5-4-15(24)12-20(17)27(22(29)21(18)26)9-6-16(28)10-13-2-3-14(23)11-19(13)25;1-15-5-4-9-8-3-2-7(13)6-10(8)14-12(16)11(9)15;1-10(2)11(3,4)15-12(14-10)9-6-7-13(5)8-9;1-14-5-4-8(7-14)10-3-2-9(12)6-11(10)13;1-2-9(13)5-7-3-4-8(11)6-10(7)12;7-5-2-1-4(8)3-6(5)9;7-4-1-2-6(9)5(8)3-4/h2-5,7-8,11-12H,6,9-10H2,1H3;2-6H,1H3,(H,14,16);6-8H,1-5H3;2-7H,13H2,1H3;2-4,6H,1,5H2;2*1-3H,9H2.
What are the key properties of 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole has a molecular weight of 1513.19 g/mol, XLogP of 15.99, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoroaniline;2,4-difluoroaniline;1-(2,4-difluorophenyl)but-3-en-2-one;5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-3-methylpyrrolo[2,3-c]quinolin-4-one;7-fluoro-3-methyl-5H-pyrrolo[2,3-c]quinolin-4-one;5-fluoro-2-(1-methylpyrrol-3-yl)aniline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole is sourced from PubChem (CID 163865373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).