5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride

C100H132ClN15O8S3 — CID 162006275

About 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride

5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride (PubChem CID 162006275) has the molecular formula C100H132ClN15O8S3 and a molecular weight of 1803.91 g/mol. Its IUPAC name is 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride.

Molecular Properties

• Compound Name: 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride
• PubChem CID: 162006275
• Molecular Formula: C100H132ClN15O8S3
• Molecular Weight: 1803.91 g/mol
• Exact Mass: 1801.92
• IUPAC Name: 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride
• SMILES: CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(-c5csc(C6CCCCC6)n5)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(-c5csc(C6CCCCC6)n5)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(OC)c(C)c2C1=O.CO.Cl.O=C1Cc2cc(-c3csc(C4CCCCC4)n3)ccc2N1
• InChI: InChI=1S/2C33H41N5O2S.C17H18N2OS.C16H27N3O2.CH4O.ClH/c2*1-4-37(5-2)16-17-38-15-9-12-27-30(33(38)40)21(3)28(34-27)19-25-24-18-23(13-14-26(24)35-31(25)39)29-20-41-32(36-29)22-10-7-6-8-11-22;20-16-9-13-8-12(6-7-14(13)18-16)15-10-21-17(19-15)11-4-2-1-3-5-11;1-5-18(6-2)10-11-19-9-7-8-13-14(16(19)20)12(3)15(17-13)21-4;1-2;/h2*13-14,18-20,22,34H,4-12,15-17H2,1-3H3,(H,35,39);6-8,10-11H,1-5,9H2,(H,18,20);17H,5-11H2,1-4H3;2H,1H3;1H/b2*25-19-
• InChIKey: NWCMFFHGGTYPIQ-DUXKRQJJSA-N
• XLogP: 19.88
• TPSA: 273.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.91
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride?

The IUPAC name of 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride (CID 162006275) is 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride.

What is the SMILES notation for 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride?

The canonical SMILES for 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride is CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(-c5csc(C6CCCCC6)n5)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(-c5csc(C6CCCCC6)n5)cc43)c(C)c2C1=O.CCN(CC)CCN1CCCc2[nH]c(OC)c(C)c2C1=O.CO.Cl.O=C1Cc2cc(-c3csc(C4CCCCC4)n3)ccc2N1.

What is the InChIKey of 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride?

The InChIKey is NWCMFFHGGTYPIQ-DUXKRQJJSA-N. The full InChI is InChI=1S/2C33H41N5O2S.C17H18N2OS.C16H27N3O2.CH4O.ClH/c2*1-4-37(5-2)16-17-38-15-9-12-27-30(33(38)40)21(3)28(34-27)19-25-24-18-23(13-14-26(24)35-31(25)39)29-20-41-32(36-29)22-10-7-6-8-11-22;20-16-9-13-8-12(6-7-14(13)18-16)15-10-21-17(19-15)11-4-2-1-3-5-11;1-5-18(6-2)10-11-19-9-7-8-13-14(16(19)20)12(3)15(17-13)21-4;1-2;/h2*13-14,18-20,22,34H,4-12,15-17H2,1-3H3,(H,35,39);6-8,10-11H,1-5,9H2,(H,18,20);17H,5-11H2,1-4H3;2H,1H3;1H/b2*25-19-;;;;.

What are the key properties of 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride?

5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride has a molecular weight of 1803.91 g/mol, XLogP of 19.88, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride is sourced from PubChem (CID 162006275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).