(3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one

C125H135BrN10O7 — CID 172944318

IUPAC(3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one
SMILESCCC(O)C/C=C1C(=C2\C(=O)Cc3cc(C)ccc32)\Cc2ccccc2\1.CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Cc2ccc(C)cc2/1.Cc1ccc2c(c1)C(/N=N/CCN1CCCC1)=C(c1c(O)[nH]c3cc(C)ccc13)C2.Cc1ccc2c(c1)NC(=O)/C2=C1\Cc2ccc(C)cc2\C1=C/CCCC(C)C.Cc1ccc2c(c1)NC(=O)/C2=C1\Cc2ccccc2\C1=C\CCN1CCCCC1
InChIInChI=1S/C26H28N2O.C26H29NO.C25H28N4O.C24H26BrN3O2.C24H24O2/c1-18-11-12-22-24(16-18)27-26(29)25(22)23-17-19-8-3-4-9-20(19)21(23)10-7-15-28-13-5-2-6-14-28;1-16(2)7-5-6-8-20-22-13-17(3)9-11-19(22)15-23(20)25-21-12-10-18(4)14-24(21)27-26(25)28;1-16-5-7-18-15-21(23-19-8-6-17(2)14-22(19)27-25(23)30)24(20(18)13-16)28-26-9-12-29-10-3-4-11-29;1-4-28(5-2)10-11-30-27-23-19-12-15(3)6-7-16(19)13-20(23)22-18-9-8-17(25)14-21(18)26-24(22)29;1-3-18(25)9-11-21-19-7-5-4-6-16(19)13-22(21)24-20-10-8-15(2)12-17(20)14-23(24)26/h3-4,8-12,16H,2,5-7,13-15,17H2,1H3,(H,27,29);8-14,16H,5-7,15H2,1-4H3,(H,27,28);5-8,13-14,27,30H,3-4,9-12,15H2,1-2H3;6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,26,29);4-8,10-12,18,25H,3,9,13-14H2,1-2H3/b21-10-,25-23+;20-8+,25-23+;28-26+;22-20+,27-23+;21-11-,24-22+
InChIKeyLAGMEAUQSQIVRA-XXKFVKMASA-N
MW1969.42 g/mol
LogP26.61
Rot. Bonds21

About (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one

(3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one (PubChem CID 172944318) has the molecular formula C125H135BrN10O7 and a molecular weight of 1969.42 g/mol. Its IUPAC name is (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one
PubChem CID172944318
Molecular FormulaC125H135BrN10O7
Molecular Weight1969.42 g/mol
Exact Mass1966.97
IUPAC Name(3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one
SMILESCCC(O)C/C=C1C(=C2\C(=O)Cc3cc(C)ccc32)\Cc2ccccc2\1.CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Cc2ccc(C)cc2/1.Cc1ccc2c(c1)C(/N=N/CCN1CCCC1)=C(c1c(O)[nH]c3cc(C)ccc13)C2.Cc1ccc2c(c1)NC(=O)/C2=C1\Cc2ccc(C)cc2\C1=C/CCCC(C)C.Cc1ccc2c(c1)NC(=O)/C2=C1\Cc2ccccc2\C1=C\CCN1CCCCC1
InChIInChI=1S/C26H28N2O.C26H29NO.C25H28N4O.C24H26BrN3O2.C24H24O2/c1-18-11-12-22-24(16-18)27-26(29)25(22)23-17-19-8-3-4-9-20(19)21(23)10-7-15-28-13-5-2-6-14-28;1-16(2)7-5-6-8-20-22-13-17(3)9-11-19(22)15-23(20)25-21-12-10-18(4)14-24(21)27-26(25)28;1-16-5-7-18-15-21(23-19-8-6-17(2)14-22(19)27-25(23)30)24(20(18)13-16)28-26-9-12-29-10-3-4-11-29;1-4-28(5-2)10-11-30-27-23-19-12-15(3)6-7-16(19)13-20(23)22-18-9-8-17(25)14-21(18)26-24(22)29;1-3-18(25)9-11-21-19-7-5-4-6-16(19)13-22(21)24-20-10-8-15(2)12-17(20)14-23(24)26/h3-4,8-12,16H,2,5-7,13-15,17H2,1H3,(H,27,29);8-14,16H,5-7,15H2,1-4H3,(H,27,28);5-8,13-14,27,30H,3-4,9-12,15H2,1-2H3;6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,26,29);4-8,10-12,18,25H,3,9,13-14H2,1-2H3/b21-10-,25-23+;20-8+,25-23+;28-26+;22-20+,27-23+;21-11-,24-22+
InChIKeyLAGMEAUQSQIVRA-XXKFVKMASA-N
XLogP26.61
TPSA216.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001969.42
LogP ≤ 526.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one with MolForge

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Related Compounds

6-bromo-3-[(3Z)-3-(3-cyclopentylpropylidene)indol-2-yl]-1H-indol-2-ol;3-[(3Z)-3-(3-cyclohexylpropylidene)indol-2-yl]-6-methyl-1H-indol-2-ol;(3E)-3-[(Z)-6-[4-[2-(2-hydroxyethoxy)ethyl]cyclohexyl]-3-phenylhex-3-en-2-ylidene]-6-methyl-1H-inden-2-one;3-[(3Z)-3-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propylidene]-1,2-dihydroindol-2-yl]-6-methyl-1,3-dihydroindol-2-one
CID 159954226
2-[(E)-[2-(5-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methyl-propylazanium;5-bromo-3-[(3E)-3-[2-(3-methylpiperidin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[(3E)-3-[2-[methyl(propyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;(3Z)-5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)-1H-indol-2-ylidene]-1H-inden-2-one
CID 172916925
5-bromo-3-[3-[2-[methyl(propyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;2-[4-[2-[[(2Z)-2-(6-bromo-2-oxo-3H-inden-1-ylidene)-1H-indol-3-ylidene]amino]oxyethyl]piperazin-1-yl]acetic acid;2-[[(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-3H-inden-1-ylidene]amino]oxyethyl-methyl-propylazanium;bis((3Z)-5-bromo-3-[(3E)-3-(2-piperidin-1-ylethoxyimino)-1H-indol-2-ylidene]-1H-inden-2-one)
CID 172932865
5-bromo-3-[(3E)-3-(2-cyclopentylethoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[3-[2-(diethylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[3-(3-ethylpentoxyimino)indol-2-yl]-1H-indol-2-ol;5-bromo-3-[3-[2-[2-hydroxybutyl(methyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol;2-[[(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-3H-inden-1-ylidene]amino]oxyethyl-(2-hydroxybutyl)-methylazanium;5-bromo-3-[3-[2-(4-propylpiperazin-1-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol;5-bromo-3-[3-[2-(1-propylpiperidin-1-ium-4-yl)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 172965970

Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one (CID 172944318) is (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one is CCC(O)C/C=C1C(=C2\C(=O)Cc3cc(C)ccc32)\Cc2ccccc2\1.CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Cc2ccc(C)cc2/1.Cc1ccc2c(c1)C(/N=N/CCN1CCCC1)=C(c1c(O)[nH]c3cc(C)ccc13)C2.Cc1ccc2c(c1)NC(=O)/C2=C1\Cc2ccc(C)cc2\C1=C/CCCC(C)C.Cc1ccc2c(c1)NC(=O)/C2=C1\Cc2ccccc2\C1=C\CCN1CCCCC1.
What is the InChIKey of (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one?
The InChIKey is LAGMEAUQSQIVRA-XXKFVKMASA-N. The full InChI is InChI=1S/C26H28N2O.C26H29NO.C25H28N4O.C24H26BrN3O2.C24H24O2/c1-18-11-12-22-24(16-18)27-26(29)25(22)23-17-19-8-3-4-9-20(19)21(23)10-7-15-28-13-5-2-6-14-28;1-16(2)7-5-6-8-20-22-13-17(3)9-11-19(22)15-23(20)25-21-12-10-18(4)14-24(21)27-26(25)28;1-16-5-7-18-15-21(23-19-8-6-17(2)14-22(19)27-25(23)30)24(20(18)13-16)28-26-9-12-29-10-3-4-11-29;1-4-28(5-2)10-11-30-27-23-19-12-15(3)6-7-16(19)13-20(23)22-18-9-8-17(25)14-21(18)26-24(22)29;1-3-18(25)9-11-21-19-7-5-4-6-16(19)13-22(21)24-20-10-8-15(2)12-17(20)14-23(24)26/h3-4,8-12,16H,2,5-7,13-15,17H2,1H3,(H,27,29);8-14,16H,5-7,15H2,1-4H3,(H,27,28);5-8,13-14,27,30H,3-4,9-12,15H2,1-2H3;6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,26,29);4-8,10-12,18,25H,3,9,13-14H2,1-2H3/b21-10-,25-23+;20-8+,25-23+;28-26+;22-20+,27-23+;21-11-,24-22+.
What are the key properties of (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one?
(3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one has a molecular weight of 1969.42 g/mol, XLogP of 26.61, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[(3Z)-3-[2-(diethylamino)ethoxyimino]-5-methyl-1H-inden-2-ylidene]-1H-indol-2-one;(3E)-3-[(3E)-3-(3-hydroxypentylidene)-1H-inden-2-ylidene]-6-methyl-1H-inden-2-one;(3E)-6-methyl-3-[(3Z)-5-methyl-3-(5-methylhexylidene)-1H-inden-2-ylidene]-1H-indol-2-one;6-methyl-3-[5-methyl-3-(2-pyrrolidin-1-ylethyldiazenyl)-1H-inden-2-yl]-1H-indol-2-ol;(3E)-6-methyl-3-[(3E)-3-(3-piperidin-1-ylpropylidene)-1H-inden-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 172944318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).