5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid

C64H70BBrN8O8 — CID 157070410

IUPAC5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)o4)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C.OB(O)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C32H34N4O3.C22H27BrN4O2.C10H9BO3/c1-5-36(6-2)17-16-33-32(38)30-20(3)27(34-21(30)4)19-25-24-18-23(12-13-26(24)35-31(25)37)29-15-14-28(39-29)22-10-8-7-9-11-22;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h7-15,18-19,34H,5-6,16-17H2,1-4H3,(H,33,38)(H,35,37);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1-7,12-13H/b25-19-;17-12-;
InChIKeyACIZXFRPRWXYDN-IEGXFWGOSA-N
MW1170.03 g/mol
LogP10.71
Rot. Bonds18

About 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid

5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid (PubChem CID 157070410) has the molecular formula C64H70BBrN8O8 and a molecular weight of 1170.03 g/mol. Its IUPAC name is 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid.

Molecular Properties

Compound Name5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid
PubChem CID157070410
Molecular FormulaC64H70BBrN8O8
Molecular Weight1170.03 g/mol
Exact Mass1168.46
IUPAC Name5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)o4)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C.OB(O)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C32H34N4O3.C22H27BrN4O2.C10H9BO3/c1-5-36(6-2)17-16-33-32(38)30-20(3)27(34-21(30)4)19-25-24-18-23(12-13-26(24)35-31(25)37)29-15-14-28(39-29)22-10-8-7-9-11-22;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h7-15,18-19,34H,5-6,16-17H2,1-4H3,(H,33,38)(H,35,37);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1-7,12-13H/b25-19-;17-12-;
InChIKeyACIZXFRPRWXYDN-IEGXFWGOSA-N
XLogP10.71
TPSA221.20 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.03
LogP ≤ 510.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid with MolForge

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Related Compounds

(Z)-N-(2-(diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-5-(5-phenylfuran-2-yl)indolin-3-ylidene)methyl)-1H-pyrrole-3-carboxamide
CID 90417798
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 123729330
Bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 157242332
N-(4-bromophenyl)-N,4-diphenylaniline;N,4-diphenyl-N-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]aniline;methane;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 157550915
2-Bromo-5-phenyl-[1]benzofuro[3,2-c]carbazole;(9-phenylcarbazol-3-yl)boronic acid;5-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 157837490
4-bromo-N,N-diphenylaniline;N,N-diphenyl-4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)aniline;methane;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 157860048
1-bromo-3-phenylbenzene;2-[9-(3-phenylphenyl)carbazol-3-yl]-5H-[1]benzofuro[3,2-c]carbazole;5-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]-[1]benzofuro[3,2-c]carbazole
CID 158258315
(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;furan-2-ylboronic acid;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 158364391
CID 158731252
CID 158731252
2-bromo-5-phenylfuran;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenylfuran-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
CID 158900149
4-(5-bromo-1H-indol-2-yl)aniline;(2S)-N-[4-(5-bromo-1H-indol-2-yl)phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 159460642
5-bromo-4-methyl-2-phenyl-1,3-oxazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[5-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;2,4-dimethyl-5-[(Z)-[5-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrole-2-carbaldehyde;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;5-formyl-2,4-dimethyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1H-pyrrole-3-carboxamide;5-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
CID 161607129

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid?
The IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid (CID 157070410) is 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid.
What is the SMILES notation for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid?
The canonical SMILES for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)o4)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C.OB(O)c1ccc(-c2ccccc2)o1.
What is the InChIKey of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid?
The InChIKey is ACIZXFRPRWXYDN-IEGXFWGOSA-N. The full InChI is InChI=1S/C32H34N4O3.C22H27BrN4O2.C10H9BO3/c1-5-36(6-2)17-16-33-32(38)30-20(3)27(34-21(30)4)19-25-24-18-23(12-13-26(24)35-31(25)37)29-15-14-28(39-29)22-10-8-7-9-11-22;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h7-15,18-19,34H,5-6,16-17H2,1-4H3,(H,33,38)(H,35,37);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1-7,12-13H/b25-19-;17-12-;.
What are the key properties of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid?
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid has a molecular weight of 1170.03 g/mol, XLogP of 10.71, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenylfuran-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;(5-phenylfuran-2-yl)boronic acid is sourced from PubChem (CID 157070410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).