5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C102H102Br3N9O13S — CID 159002121

About 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 159002121) has the molecular formula C102H102Br3N9O13S and a molecular weight of 1933.77 g/mol. Its IUPAC name is 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

• Compound Name: 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
• PubChem CID: 159002121
• Molecular Formula: C102H102Br3N9O13S
• Molecular Weight: 1933.77 g/mol
• Exact Mass: 1929.49
• IUPAC Name: 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
• SMILES: COc1cc(/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1.Cc1ccc(C)c(/C=C/C=C/C(=O)N2CCCCC2)c1.Cc1ccc(C)c(/C=C/C=C\C(=O)N2CCCCC2)c1.O=C1Cc2cc(/N=C/c3c(Br)ccc4c3OCO4)ccc2N1.O=C1Cc2cc(/N=C/c3cc4c(cc3Br)OCO4)ccc2N1.S=C1Cc2cc(/N=C/c3c(Br)ccc4c3OCO4)ccc2N1
• InChI: InChI=1S/C18H23NO3.2C18H23NO.2C16H11BrN2O3.C16H11BrN2O2S/c1-21-16-12-15(13-17(14-16)22-2)8-4-5-9-18(20)19-10-6-3-7-11-19;2*1-15-10-11-16(2)17(14-15)8-4-5-9-18(20)19-12-6-3-7-13-19;17-12-2-4-14-16(22-8-21-14)11(12)7-18-10-1-3-13-9(5-10)6-15(20)19-13;17-12-6-15-14(21-8-22-15)4-10(12)7-18-11-1-2-13-9(3-11)5-16(20)19-13;17-12-2-4-14-16(21-8-20-14)11(12)7-18-10-1-3-13-9(5-10)6-15(22)19-13/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3;2*4-5,8-11,14H,3,6-7,12-13H2,1-2H3;1-5,7H,6,8H2,(H,19,20);1-4,6-7H,5,8H2,(H,19,20);1-5,7H,6,8H2,(H,19,22)/b2*8-4+,9-5+;8-4+,9-5-;3*18-7+
• InChIKey: JRLRWTJZQRIMMP-RCEHACRCSA-N
• XLogP: 22.13
• TPSA: 242.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.77
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?

The IUPAC name of 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 159002121) is 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

What is the SMILES notation for 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?

The canonical SMILES for 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is COc1cc(/C=C/C=C/C(=O)N2CCCCC2)cc(OC)c1.Cc1ccc(C)c(/C=C/C=C/C(=O)N2CCCCC2)c1.Cc1ccc(C)c(/C=C/C=C\C(=O)N2CCCCC2)c1.O=C1Cc2cc(/N=C/c3c(Br)ccc4c3OCO4)ccc2N1.O=C1Cc2cc(/N=C/c3cc4c(cc3Br)OCO4)ccc2N1.S=C1Cc2cc(/N=C/c3c(Br)ccc4c3OCO4)ccc2N1.

What is the InChIKey of 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?

The InChIKey is JRLRWTJZQRIMMP-RCEHACRCSA-N. The full InChI is InChI=1S/C18H23NO3.2C18H23NO.2C16H11BrN2O3.C16H11BrN2O2S/c1-21-16-12-15(13-17(14-16)22-2)8-4-5-9-18(20)19-10-6-3-7-11-19;2*1-15-10-11-16(2)17(14-15)8-4-5-9-18(20)19-12-6-3-7-13-19;17-12-2-4-14-16(22-8-21-14)11(12)7-18-10-1-3-13-9(5-10)6-15(20)19-13;17-12-6-15-14(21-8-22-15)4-10(12)7-18-11-1-2-13-9(3-11)5-16(20)19-13;17-12-2-4-14-16(21-8-20-14)11(12)7-18-10-1-3-13-9(5-10)6-15(22)19-13/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3;2*4-5,8-11,14H,3,6-7,12-13H2,1-2H3;1-5,7H,6,8H2,(H,19,20);1-4,6-7H,5,8H2,(H,19,20);1-5,7H,6,8H2,(H,19,22)/b2*8-4+,9-5+;8-4+,9-5-;3*18-7+.

What are the key properties of 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?

5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 1933.77 g/mol, XLogP of 22.13, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindole-2-thione;5-[(5-bromo-1,3-benzodioxol-4-yl)methylideneamino]-1,3-dihydroindol-2-one;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one;(2E,4E)-5-(3,5-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(2,5-dimethylphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 159002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).