(E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

C171H142F3N19O13 — CID 161434672

About (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (PubChem CID 161434672) has the molecular formula C171H142F3N19O13 and a molecular weight of 2728.13 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
• PubChem CID: 161434672
• Molecular Formula: C171H142F3N19O13
• Molecular Weight: 2728.13 g/mol
• Exact Mass: 2726.10
• IUPAC Name: (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(C)cc3)n2)ccc1O.COc1ccc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(C)cc3)n2)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3cc(O)c(O)c(O)c3)cc3c2[nH]c2ccccc23)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc3c2[nH]c2ccccc23)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(N)cc3)cc3c2[nH]c2ccccc23)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc1
• InChI: InChI=1S/C29H22F3N3O.C29H25N3O3.C29H25N3O2.C28H24N4O.C28H23N3O4.C28H23N3O2/c1-18-6-11-20(12-7-18)27-28-24(23-4-2-3-5-25(23)35-28)16-22(34-27)17-33-26(36)15-10-19-8-13-21(14-9-19)29(30,31)32;1-18-7-11-20(12-8-18)28-29-23(22-5-3-4-6-24(22)32-29)16-21(31-28)17-30-27(34)14-10-19-9-13-25(33)26(15-19)35-2;1-19-7-12-21(13-8-19)28-29-25(24-5-3-4-6-26(24)32-29)17-22(31-28)18-30-27(33)16-11-20-9-14-23(34-2)15-10-20;1-18-6-11-20(12-7-18)27-28-24(23-4-2-3-5-25(23)32-28)16-22(31-27)17-30-26(33)15-10-19-8-13-21(29)14-9-19;1-16-6-9-18(10-7-16)26-27-21(20-4-2-3-5-22(20)31-27)14-19(30-26)15-29-25(34)11-8-17-12-23(32)28(35)24(33)13-17;1-18-9-12-20(13-10-18)27-28-24(23-7-2-3-8-25(23)31-28)16-21(30-27)17-29-26(33)14-11-19-5-4-6-22(32)15-19/h2-16,35H,17H2,1H3,(H,33,36);3-16,32-33H,17H2,1-2H3,(H,30,34);3-17,32H,18H2,1-2H3,(H,30,33);2-16,32H,17,29H2,1H3,(H,30,33);2-14,31-33,35H,15H2,1H3,(H,29,34);2-16,31-32H,17H2,1H3,(H,29,33)/b15-10+;14-10+;16-11+;15-10+;11-8+;14-11+
• InChIKey: VYMHMLONVDJUII-KAQDRLNGSA-N
• XLogP: 35.27
• TPSA: 492.31 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2728.13
LogP ≤ 5	35.27
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (CID 161434672) is (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(C)cc3)n2)ccc1O.COc1ccc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(C)cc3)n2)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3cc(O)c(O)c(O)c3)cc3c2[nH]c2ccccc23)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc3c2[nH]c2ccccc23)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(N)cc3)cc3c2[nH]c2ccccc23)cc1.Cc1ccc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc1.

What is the InChIKey of (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

The InChIKey is VYMHMLONVDJUII-KAQDRLNGSA-N. The full InChI is InChI=1S/C29H22F3N3O.C29H25N3O3.C29H25N3O2.C28H24N4O.C28H23N3O4.C28H23N3O2/c1-18-6-11-20(12-7-18)27-28-24(23-4-2-3-5-25(23)35-28)16-22(34-27)17-33-26(36)15-10-19-8-13-21(14-9-19)29(30,31)32;1-18-7-11-20(12-8-18)28-29-23(22-5-3-4-6-24(22)32-29)16-21(31-28)17-30-27(34)14-10-19-9-13-25(33)26(15-19)35-2;1-19-7-12-21(13-8-19)28-29-25(24-5-3-4-6-26(24)32-29)17-22(31-28)18-30-27(33)16-11-20-9-14-23(34-2)15-10-20;1-18-6-11-20(12-7-18)27-28-24(23-4-2-3-5-25(23)32-28)16-22(31-27)17-30-26(33)15-10-19-8-13-21(29)14-9-19;1-16-6-9-18(10-7-16)26-27-21(20-4-2-3-5-22(20)31-27)14-19(30-26)15-29-25(34)11-8-17-12-23(32)28(35)24(33)13-17;1-18-9-12-20(13-10-18)27-28-24(23-7-2-3-8-25(23)31-28)16-21(30-27)17-29-26(33)14-11-19-5-4-6-22(32)15-19/h2-16,35H,17H2,1H3,(H,33,36);3-16,32-33H,17H2,1-2H3,(H,30,34);3-17,32H,18H2,1-2H3,(H,30,33);2-16,32H,17,29H2,1H3,(H,30,33);2-14,31-33,35H,15H2,1H3,(H,29,34);2-16,31-32H,17H2,1H3,(H,29,33)/b15-10+;14-10+;16-11+;15-10+;11-8+;14-11+.

What are the key properties of (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

(E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide has a molecular weight of 2728.13 g/mol, XLogP of 35.27, 32 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 161434672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).