tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile

C97H79FN12O10 — CID 157126601

About tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile

tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile (PubChem CID 157126601) has the molecular formula C97H79FN12O10 and a molecular weight of 1591.77 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile
• PubChem CID: 157126601
• Molecular Formula: C97H79FN12O10
• Molecular Weight: 1591.77 g/mol
• Exact Mass: 1590.60
• IUPAC Name: tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile
• SMILES: COc1ccc(-n2cc(C#N)c3ccc(C(=O)NO)cc32)cc1.COc1ccc(-n2cc(C#N)c3ccc(NC(=O)OC(C)(C)C)cc32)cc1.COc1ccc(C#Cc2c(C#N)c3ccc(OC)cc3n2C)cc1.COc1ccc2c(C#N)c(C#Cc3ccc(C)cc3)n(C)c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(F)cc3)n(C)c2c1
• InChI: InChI=1S/C21H21N3O3.C20H16N2O2.C20H16N2O.C19H13FN2O.C17H13N3O3/c1-21(2,3)27-20(25)23-15-5-10-18-14(12-22)13-24(19(18)11-15)16-6-8-17(26-4)9-7-16;1-22-19(11-6-14-4-7-15(23-2)8-5-14)18(13-21)17-10-9-16(24-3)12-20(17)22;1-14-4-6-15(7-5-14)8-11-19-18(13-21)17-10-9-16(23-3)12-20(17)22(19)2;1-22-18(10-5-13-3-6-14(20)7-4-13)17(12-21)16-9-8-15(23-2)11-19(16)22;1-23-14-5-3-13(4-6-14)20-10-12(9-18)15-7-2-11(8-16(15)20)17(21)19-22/h5-11,13H,1-4H3,(H,23,25);4-5,7-10,12H,1-3H3;4-7,9-10,12H,1-3H3;3-4,6-9,11H,1-2H3;2-8,10,22H,1H3,(H,19,21)
• InChIKey: AIOPMGPLWFEXTM-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 286.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.77
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile?

The IUPAC name of tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile (CID 157126601) is tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile.

What is the SMILES notation for tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile?

The canonical SMILES for tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile is COc1ccc(-n2cc(C#N)c3ccc(C(=O)NO)cc32)cc1.COc1ccc(-n2cc(C#N)c3ccc(NC(=O)OC(C)(C)C)cc32)cc1.COc1ccc(C#Cc2c(C#N)c3ccc(OC)cc3n2C)cc1.COc1ccc2c(C#N)c(C#Cc3ccc(C)cc3)n(C)c2c1.COc1ccc2c(C#N)c(C#Cc3ccc(F)cc3)n(C)c2c1.

What is the InChIKey of tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile?

The InChIKey is AIOPMGPLWFEXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.C20H16N2O2.C20H16N2O.C19H13FN2O.C17H13N3O3/c1-21(2,3)27-20(25)23-15-5-10-18-14(12-22)13-24(19(18)11-15)16-6-8-17(26-4)9-7-16;1-22-19(11-6-14-4-7-15(23-2)8-5-14)18(13-21)17-10-9-16(24-3)12-20(17)22;1-14-4-6-15(7-5-14)8-11-19-18(13-21)17-10-9-16(23-3)12-20(17)22(19)2;1-22-18(10-5-13-3-6-14(20)7-4-13)17(12-21)16-9-8-15(23-2)11-19(16)22;1-23-14-5-3-13(4-6-14)20-10-12(9-18)15-7-2-11(8-16(15)20)17(21)19-22/h5-11,13H,1-4H3,(H,23,25);4-5,7-10,12H,1-3H3;4-7,9-10,12H,1-3H3;3-4,6-9,11H,1-2H3;2-8,10,22H,1H3,(H,19,21).

What are the key properties of tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile?

tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile has a molecular weight of 1591.77 g/mol, XLogP of 18.32, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate;3-cyano-N-hydroxy-1-(4-methoxyphenyl)indole-6-carboxamide;2-[2-(4-fluorophenyl)ethynyl]-6-methoxy-1-methylindole-3-carbonitrile;6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]-1-methylindole-3-carbonitrile;6-methoxy-1-methyl-2-[2-(4-methylphenyl)ethynyl]indole-3-carbonitrile is sourced from PubChem (CID 157126601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).