5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride

C78H83Cl2N13O11S4 — CID 159912535

IUPAC5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride
SMILESC.CC(N)=S.COc1[nH]c(C)c(C(=O)O)c1C.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)CC(=O)N3)cs1.Cl.O=C1Cc2cc(C(=O)CCl)ccc2N1
InChIInChI=1S/C25H27N5O2S.C20H17N3O3S.C12H10N2OS.C10H8ClNO2.C8H11NO3.C2H5NS.CH4.ClH/c1-14-21(26-15(2)23(14)25(32)30-9-7-29(4)8-10-30)12-19-18-11-17(22-13-33-16(3)27-22)5-6-20(18)28-24(19)31;1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24;1-7-13-11(6-16-7)8-2-3-10-9(4-8)5-12(15)14-10;11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8;1-4-6(8(10)11)5(2)9-7(4)12-3;1-2(3)4;;/h5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);4-8,21H,1-3H3,(H,23,24)(H,25,26);2-4,6H,5H2,1H3,(H,14,15);1-3H,4-5H2,(H,12,14);9H,1-3H3,(H,10,11);1H3,(H2,3,4);1H4;1H/b19-12-;14-7-;;;;;;
InChIKeyJLHQQCFPGMQSGR-RNNYVZKHSA-N
MW1577.78 g/mol
LogP15.10
Rot. Bonds11

About 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride

5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride (PubChem CID 159912535) has the molecular formula C78H83Cl2N13O11S4 and a molecular weight of 1577.78 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride.

Molecular Properties

Compound Name5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride
PubChem CID159912535
Molecular FormulaC78H83Cl2N13O11S4
Molecular Weight1577.78 g/mol
Exact Mass1575.46
IUPAC Name5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride
SMILESC.CC(N)=S.COc1[nH]c(C)c(C(=O)O)c1C.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)CC(=O)N3)cs1.Cl.O=C1Cc2cc(C(=O)CCl)ccc2N1
InChIInChI=1S/C25H27N5O2S.C20H17N3O3S.C12H10N2OS.C10H8ClNO2.C8H11NO3.C2H5NS.CH4.ClH/c1-14-21(26-15(2)23(14)25(32)30-9-7-29(4)8-10-30)12-19-18-11-17(22-13-33-16(3)27-22)5-6-20(18)28-24(19)31;1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24;1-7-13-11(6-16-7)8-2-3-10-9(4-8)5-12(15)14-10;11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8;1-4-6(8(10)11)5(2)9-7(4)12-3;1-2(3)4;;/h5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);4-8,21H,1-3H3,(H,23,24)(H,25,26);2-4,6H,5H2,1H3,(H,14,15);1-3H,4-5H2,(H,12,14);9H,1-3H3,(H,10,11);1H3,(H2,3,4);1H4;1H/b19-12-;14-7-;;;;;;
InChIKeyJLHQQCFPGMQSGR-RNNYVZKHSA-N
XLogP15.10
TPSA352.91 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001577.78
LogP ≤ 515.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride?
The IUPAC name of 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride (CID 159912535) is 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride.
What is the SMILES notation for 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride?
The canonical SMILES for 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride is C.CC(N)=S.COc1[nH]c(C)c(C(=O)O)c1C.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1.Cc1nc(-c2ccc3c(c2)CC(=O)N3)cs1.Cl.O=C1Cc2cc(C(=O)CCl)ccc2N1.
What is the InChIKey of 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride?
The InChIKey is JLHQQCFPGMQSGR-RNNYVZKHSA-N. The full InChI is InChI=1S/C25H27N5O2S.C20H17N3O3S.C12H10N2OS.C10H8ClNO2.C8H11NO3.C2H5NS.CH4.ClH/c1-14-21(26-15(2)23(14)25(32)30-9-7-29(4)8-10-30)12-19-18-11-17(22-13-33-16(3)27-22)5-6-20(18)28-24(19)31;1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24;1-7-13-11(6-16-7)8-2-3-10-9(4-8)5-12(15)14-10;11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8;1-4-6(8(10)11)5(2)9-7(4)12-3;1-2(3)4;;/h5-6,11-13,26H,7-10H2,1-4H3,(H,28,31);4-8,21H,1-3H3,(H,23,24)(H,25,26);2-4,6H,5H2,1H3,(H,14,15);1-3H,4-5H2,(H,12,14);9H,1-3H3,(H,10,11);1H3,(H2,3,4);1H4;1H/b19-12-;14-7-;;;;;;.
What are the key properties of 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride?
5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride has a molecular weight of 1577.78 g/mol, XLogP of 15.10, 11 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-1,3-dihydroindol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methyl-1,3-thiazol-4-yl)-1H-indol-2-one;2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;ethanethioamide;methane;5-methoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;hydrochloride is sourced from PubChem (CID 159912535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).