(3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

C67H73N9O5S2 — CID 157232914

About (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

(3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (PubChem CID 157232914) has the molecular formula C67H73N9O5S2 and a molecular weight of 1148.51 g/mol. Its IUPAC name is (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
• PubChem CID: 157232914
• Molecular Formula: C67H73N9O5S2
• Molecular Weight: 1148.51 g/mol
• Exact Mass: 1147.52
• IUPAC Name: (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
• SMILES: CCN(CC)CCCC(=O)c1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c2c1CCCC2.CCN(CC)CCN.O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1[nH]c(C(=O)O)c2c1CCCC2
• InChI: InChI=1S/C34H36N4O2S.C27H21N3O3S.C6H16N2/c1-3-38(4-2)18-10-15-31(39)32-25-14-9-8-13-24(25)29(35-32)20-27-26-19-23(16-17-28(26)36-33(27)40)30-21-41-34(37-30)22-11-6-5-7-12-22;31-25-20(13-22-17-8-4-5-9-18(17)24(28-22)27(32)33)19-12-16(10-11-21(19)29-25)23-14-34-26(30-23)15-6-2-1-3-7-15;1-3-8(4-2)6-5-7/h5-7,11-12,16-17,19-21,35H,3-4,8-10,13-15,18H2,1-2H3,(H,36,40);1-3,6-7,10-14,28H,4-5,8-9H2,(H,29,31)(H,32,33);3-7H2,1-2H3/b27-20-;20-13-
• InChIKey: AUHPPHQCFMILMS-BPBTZBHZSA-N
• XLogP: 13.64
• TPSA: 202.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.51
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?

The IUPAC name of (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (CID 157232914) is (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.

What is the SMILES notation for (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?

The canonical SMILES for (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is CCN(CC)CCCC(=O)c1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c2c1CCCC2.CCN(CC)CCN.O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1[nH]c(C(=O)O)c2c1CCCC2.

What is the InChIKey of (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?

The InChIKey is AUHPPHQCFMILMS-BPBTZBHZSA-N. The full InChI is InChI=1S/C34H36N4O2S.C27H21N3O3S.C6H16N2/c1-3-38(4-2)18-10-15-31(39)32-25-14-9-8-13-24(25)29(35-32)20-27-26-19-23(16-17-28(26)36-33(27)40)30-21-41-34(37-30)22-11-6-5-7-12-22;31-25-20(13-22-17-8-4-5-9-18(17)24(28-22)27(32)33)19-12-16(10-11-21(19)29-25)23-14-34-26(30-23)15-6-2-1-3-7-15;1-3-8(4-2)6-5-7/h5-7,11-12,16-17,19-21,35H,3-4,8-10,13-15,18H2,1-2H3,(H,36,40);1-3,6-7,10-14,28H,4-5,8-9H2,(H,29,31)(H,32,33);3-7H2,1-2H3/b27-20-;20-13-;.

What are the key properties of (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?

(3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid has a molecular weight of 1148.51 g/mol, XLogP of 13.64, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 157232914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).