(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

C62H56BBrN6O8 — CID 158364391

IUPAC(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
SMILESO=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.OB(O)c1ccco1
InChIInChI=1S/C31H27N3O3.C27H24BrN3O2.C4H5BO3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29;28-21-10-13-23-20(16-21)17-24(30-23)19-8-11-22(12-9-19)29-27(33)25-7-4-14-31(25)26(32)15-18-5-2-1-3-6-18;6-5(7)4-2-1-3-8-4/h1-3,5-7,9-15,17,19-20,28,33H,4,8,16,18H2,(H,32,36);1-3,5-6,8-13,16-17,25,30H,4,7,14-15H2,(H,29,33);1-3,6-7H/t28-;25-;/m00./s1
InChIKeyGTVSOUBTGBTHIV-NBXBJIKISA-N
MW1103.88 g/mol
LogP11.00
Rot. Bonds12

About (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

(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 (PubChem CID 158364391) has the molecular formula C62H56BBrN6O8 and a molecular weight of 1103.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158364391
Molecular FormulaC62H56BBrN6O8
Molecular Weight1103.88 g/mol
Exact Mass1102.34
IUPAC Name(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
SMILESO=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.OB(O)c1ccco1
InChIInChI=1S/C31H27N3O3.C27H24BrN3O2.C4H5BO3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29;28-21-10-13-23-20(16-21)17-24(30-23)19-8-11-22(12-9-19)29-27(33)25-7-4-14-31(25)26(32)15-18-5-2-1-3-6-18;6-5(7)4-2-1-3-8-4/h1-3,5-7,9-15,17,19-20,28,33H,4,8,16,18H2,(H,32,36);1-3,5-6,8-13,16-17,25,30H,4,7,14-15H2,(H,29,33);1-3,6-7H/t28-;25-;/m00./s1
InChIKeyGTVSOUBTGBTHIV-NBXBJIKISA-N
XLogP11.00
TPSA197.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.88
LogP ≤ 511.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5-bromo-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-chloro-N-[(1-methylpiperidin-4-yl)-phenylmethyl]-1H-indole-2-carboxamide;5-chloro-N-[(1R)-1-phenylethyl]-2,3-dihydro-1H-indole-2-carboxamide;5-ethoxy-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-ethyl-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-propan-2-yloxy-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 157127123
(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 68052869
N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 77449211
3-(6-bromo-9H-carbazol-3-yl)-9-dibenzofuran-2-yl-6-(9-dibenzofuran-2-ylcarbazol-3-yl)carbazole
CID 90347908
(2S)-N-[4-[5-(furan-2-yl)-1H-indol-2-yl]phenyl]-1-(1-hydroxy-2-phenylethyl)pyrrolidine-2-carboxamide
CID 153219850
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
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
3-Bromo-9-dibenzofuran-2-yl-6-dibenzofuran-4-ylcarbazole;9-dibenzofuran-2-yl-3-dibenzofuran-4-yl-6-(9-dibenzofuran-2-yl-6-dibenzofuran-4-ylcarbazol-3-yl)carbazole;9-dibenzofuran-2-yl-3-dibenzofuran-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157895108
CID 158057721
CID 158057721
(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 158393393
2-bromodibenzofuran;3-(9H-carbazol-3-yl)-9-phenylcarbazole;3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 158679971
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(-c2cc3cc(-c4ccco4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(-c2cc3cc(Br)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.OB(O)c1ccco1.
What is the InChIKey of (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?
The InChIKey is GTVSOUBTGBTHIV-NBXBJIKISA-N. The full InChI is InChI=1S/C31H27N3O3.C27H24BrN3O2.C4H5BO3/c35-30(18-21-6-2-1-3-7-21)34-16-4-8-28(34)31(36)32-25-13-10-22(11-14-25)27-20-24-19-23(12-15-26(24)33-27)29-9-5-17-37-29;28-21-10-13-23-20(16-21)17-24(30-23)19-8-11-22(12-9-19)29-27(33)25-7-4-14-31(25)26(32)15-18-5-2-1-3-6-18;6-5(7)4-2-1-3-8-4/h1-3,5-7,9-15,17,19-20,28,33H,4,8,16,18H2,(H,32,36);1-3,5-6,8-13,16-17,25,30H,4,7,14-15H2,(H,29,33);1-3,6-7H/t28-;25-;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 1103.88 g/mol, XLogP of 11.00, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158364391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).