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

C98H97N15O12 — CID 161293375

IUPAC3-[(E)-2-(4-acetamidophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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)NC2CC2)ccc2n[nH]c(/C=C/c3ccc(CCO)cc3)c12.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.[C-]#[N+]Cc1ccc(/C=C/c2[nH]nc3ccc(C(=O)NC4CC4)c(OC)c23)cc1
InChIInChI=1S/C27H26N4O4.C27H28N4O3.C22H20N4O2.C22H23N3O3/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)20-12-9-18(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;1-28-21-17(22(27)23-16-7-8-16)9-11-19-20(21)18(24-25-19)10-6-14-2-4-15(5-3-14)12-13-26/h3-15,24,32H,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31);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);2-6,9-11,16,26H,7-8,12-13H2,1H3,(H,23,27)(H,24,25)/b14-10+;15-11+;11-7+;10-6+/t2*24-;;/m11../s1
InChIKeyVGQPIMYPDBVOGY-HLCMKJFLSA-N
MW1676.95 g/mol
LogP15.66
Rot. Bonds29

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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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 161293375) has the molecular formula C98H97N15O12 and a molecular weight of 1676.95 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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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 CID161293375
Molecular FormulaC98H97N15O12
Molecular Weight1676.95 g/mol
Exact Mass1675.74
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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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)NC2CC2)ccc2n[nH]c(/C=C/c3ccc(CCO)cc3)c12.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.[C-]#[N+]Cc1ccc(/C=C/c2[nH]nc3ccc(C(=O)NC4CC4)c(OC)c23)cc1
InChIInChI=1S/C27H26N4O4.C27H28N4O3.C22H20N4O2.C22H23N3O3/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)20-12-9-18(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;1-28-21-17(22(27)23-16-7-8-16)9-11-19-20(21)18(24-25-19)10-6-14-2-4-15(5-3-14)12-13-26/h3-15,24,32H,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31);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);2-6,9-11,16,26H,7-8,12-13H2,1H3,(H,23,27)(H,24,25)/b14-10+;15-11+;11-7+;10-6+/t2*24-;;/m11../s1
InChIKeyVGQPIMYPDBVOGY-HLCMKJFLSA-N
XLogP15.66
TPSA365.43 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001676.95
LogP ≤ 515.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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 161293375) 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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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)NC2CC2)ccc2n[nH]c(/C=C/c3ccc(CCO)cc3)c12.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.[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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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 VGQPIMYPDBVOGY-HLCMKJFLSA-N. The full InChI is InChI=1S/C27H26N4O4.C27H28N4O3.C22H20N4O2.C22H23N3O3/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)20-12-9-18(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;1-28-21-17(22(27)23-16-7-8-16)9-11-19-20(21)18(24-25-19)10-6-14-2-4-15(5-3-14)12-13-26/h3-15,24,32H,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,31);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);2-6,9-11,16,26H,7-8,12-13H2,1H3,(H,23,27)(H,24,25)/b14-10+;15-11+;11-7+;10-6+/t2*24-;;/m11../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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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 1676.95 g/mol, XLogP of 15.66, 29 rotatable bonds, 12 hydrogen bond donors, and 17 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-(2-hydroxyethyl)phenyl]ethenyl]-4-methoxy-2H-indazole-5-carboxamide;N-cyclopropyl-3-[(E)-2-[4-(isocyanomethyl)phenyl]ethenyl]-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 161293375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).