3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide

C103H102N16O12 — CID 159572511

IUPAC3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(N(C)C)cc3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(NC(C)=O)cc3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3cccc(N(C)C)c3)c12.[C-]#[N+]Cc1ccc(/C=C/c2[nH]nc3ccc(C(=O)NC4CC4)c(OC)c23)cc1
InChIInChI=1S/C27H26N4O4.2C27H28N4O3.C22H20N4O2/c1-17(33)28-20-11-8-18(9-12-20)10-14-22-25-23(31-30-22)15-13-21(26(25)35-2)27(34)29-24(16-32)19-6-4-3-5-7-19;1-31(2)20-11-7-8-18(16-20)12-14-22-25-23(30-29-22)15-13-21(26(25)34-3)27(33)28-24(17-32)19-9-5-4-6-10-19;1-31(2)20-12-9-18(10-13-20)11-15-22-25-23(30-29-22)16-14-21(26(25)34-3)27(33)28-24(17-32)19-7-5-4-6-8-19;1-23-13-15-5-3-14(4-6-15)7-11-18-20-19(26-25-18)12-10-17(21(20)28-2)22(27)24-16-8-9-16/h3-15,24,32H,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31);2*4-16,24,32H,17H2,1-3H3,(H,28,33)(H,29,30);3-7,10-12,16H,8-9,13H2,2H3,(H,24,27)(H,25,26)/b14-10+;14-12+;15-11+;11-7+/t3*24-;/m111./s1
InChIKeyMHZPBMIBHDCMOU-VOGTTWHPSA-N
MW1756.05 g/mol
LogP16.76
Rot. Bonds30

About 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide

3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide (PubChem CID 159572511) has the molecular formula C103H102N16O12 and a molecular weight of 1756.05 g/mol. Its IUPAC name is 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide
PubChem CID159572511
Molecular FormulaC103H102N16O12
Molecular Weight1756.05 g/mol
Exact Mass1754.79
IUPAC Name3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(N(C)C)cc3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(NC(C)=O)cc3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3cccc(N(C)C)c3)c12.[C-]#[N+]Cc1ccc(/C=C/c2[nH]nc3ccc(C(=O)NC4CC4)c(OC)c23)cc1
InChIInChI=1S/C27H26N4O4.2C27H28N4O3.C22H20N4O2/c1-17(33)28-20-11-8-18(9-12-20)10-14-22-25-23(31-30-22)15-13-21(26(25)35-2)27(34)29-24(16-32)19-6-4-3-5-7-19;1-31(2)20-11-7-8-18(16-20)12-14-22-25-23(30-29-22)15-13-21(26(25)34-3)27(33)28-24(17-32)19-9-5-4-6-10-19;1-31(2)20-12-9-18(10-13-20)11-15-22-25-23(30-29-22)16-14-21(26(25)34-3)27(33)28-24(17-32)19-7-5-4-6-8-19;1-23-13-15-5-3-14(4-6-15)7-11-18-20-19(26-25-18)12-10-17(21(20)28-2)22(27)24-16-8-9-16/h3-15,24,32H,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31);2*4-16,24,32H,17H2,1-3H3,(H,28,33)(H,29,30);3-7,10-12,16H,8-9,13H2,2H3,(H,24,27)(H,25,26)/b14-10+;14-12+;15-11+;11-7+/t3*24-;/m111./s1
InChIKeyMHZPBMIBHDCMOU-VOGTTWHPSA-N
XLogP16.76
TPSA368.67 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.05
LogP ≤ 516.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide?
The IUPAC name of 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide (CID 159572511) is 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide?
The canonical SMILES for 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide is COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(N(C)C)cc3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(NC(C)=O)cc3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3cccc(N(C)C)c3)c12.[C-]#[N+]Cc1ccc(/C=C/c2[nH]nc3ccc(C(=O)NC4CC4)c(OC)c23)cc1.
What is the InChIKey of 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide?
The InChIKey is MHZPBMIBHDCMOU-VOGTTWHPSA-N. The full InChI is InChI=1S/C27H26N4O4.2C27H28N4O3.C22H20N4O2/c1-17(33)28-20-11-8-18(9-12-20)10-14-22-25-23(31-30-22)15-13-21(26(25)35-2)27(34)29-24(16-32)19-6-4-3-5-7-19;1-31(2)20-11-7-8-18(16-20)12-14-22-25-23(30-29-22)15-13-21(26(25)34-3)27(33)28-24(17-32)19-9-5-4-6-10-19;1-31(2)20-12-9-18(10-13-20)11-15-22-25-23(30-29-22)16-14-21(26(25)34-3)27(33)28-24(17-32)19-7-5-4-6-8-19;1-23-13-15-5-3-14(4-6-15)7-11-18-20-19(26-25-18)12-10-17(21(20)28-2)22(27)24-16-8-9-16/h3-15,24,32H,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31);2*4-16,24,32H,17H2,1-3H3,(H,28,33)(H,29,30);3-7,10-12,16H,8-9,13H2,2H3,(H,24,27)(H,25,26)/b14-10+;14-12+;15-11+;11-7+/t3*24-;/m111./s1.
What are the key properties of 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide?
3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide has a molecular weight of 1756.05 g/mol, XLogP of 16.76, 30 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[3-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide is sourced from PubChem (CID 159572511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).