(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one

C191H201N27O13S3 — CID 157284937

IUPAC(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one
SMILESCCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c(C)c1C(=O)CCCN1CCCC1
InChIInChI=1S/C33H36N4O3.C32H33N5O2.C32H35N5O2.2C32H34N4O2S.C30H29N5O2S/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23;1-21-28(34-22(2)31(21)30(38)11-8-18-36-16-6-7-17-36)20-26-25-19-23(12-13-27(25)35-32(26)39)29-14-15-33-37(29)24-9-4-3-5-10-24;1-5-36(6-2)18-10-13-30(38)31-21(3)28(34-22(31)4)20-26-25-19-23(14-15-27(25)35-32(26)39)29-16-17-33-37(29)24-11-8-7-9-12-24;1-5-36(6-2)17-11-16-28(37)29-20(3)26(33-21(29)4)18-25-23-14-10-15-24(30(23)35-31(25)38)27-19-39-32(34-27)22-12-8-7-9-13-22;1-5-36(6-2)16-10-13-29(37)30-20(3)26(33-21(30)4)18-25-24-15-14-23(17-27(24)34-31(25)38)28-19-39-32(35-28)22-11-8-7-9-12-22;1-18-24(31-19(2)26(18)30(37)35-14-12-34(3)13-15-35)16-23-21-10-7-11-22(27(21)33-28(23)36)25-17-38-29(32-25)20-8-5-4-6-9-20/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);3-5,9-10,12-15,19-20,34H,6-8,11,16-18H2,1-2H3,(H,35,39);7-9,11-12,14-17,19-20,34H,5-6,10,13,18H2,1-4H3,(H,35,39);7-10,12-15,18-19,33H,5-6,11,16-17H2,1-4H3,(H,35,38);7-9,11-12,14-15,17-19,33H,5-6,10,13,16H2,1-4H3,(H,34,38);4-11,16-17,31H,12-15H2,1-3H3,(H,33,36)/b26-19-;2*26-20-;2*25-18-;23-16-
InChIKeyBACPJHIBYJELOW-VBTYIFOQSA-N
MW3179.09 g/mol
LogP39.12
Rot. Bonds52

About (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one

(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one (PubChem CID 157284937) has the molecular formula C191H201N27O13S3 and a molecular weight of 3179.09 g/mol. Its IUPAC name is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one
PubChem CID157284937
Molecular FormulaC191H201N27O13S3
Molecular Weight3179.09 g/mol
Exact Mass3176.51
IUPAC Name(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one
SMILESCCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c(C)c1C(=O)CCCN1CCCC1
InChIInChI=1S/C33H36N4O3.C32H33N5O2.C32H35N5O2.2C32H34N4O2S.C30H29N5O2S/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23;1-21-28(34-22(2)31(21)30(38)11-8-18-36-16-6-7-17-36)20-26-25-19-23(12-13-27(25)35-32(26)39)29-14-15-33-37(29)24-9-4-3-5-10-24;1-5-36(6-2)18-10-13-30(38)31-21(3)28(34-22(31)4)20-26-25-19-23(14-15-27(25)35-32(26)39)29-16-17-33-37(29)24-11-8-7-9-12-24;1-5-36(6-2)17-11-16-28(37)29-20(3)26(33-21(29)4)18-25-23-14-10-15-24(30(23)35-31(25)38)27-19-39-32(34-27)22-12-8-7-9-13-22;1-5-36(6-2)16-10-13-29(37)30-20(3)26(33-21(30)4)18-25-24-15-14-23(17-27(24)34-31(25)38)28-19-39-32(35-28)22-11-8-7-9-12-22;1-18-24(31-19(2)26(18)30(37)35-14-12-34(3)13-15-35)16-23-21-10-7-11-22(27(21)33-28(23)36)25-17-38-29(32-25)20-8-5-4-6-9-20/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);3-5,9-10,12-15,19-20,34H,6-8,11,16-18H2,1-2H3,(H,35,39);7-9,11-12,14-17,19-20,34H,5-6,10,13,18H2,1-4H3,(H,35,39);7-10,12-15,18-19,33H,5-6,11,16-17H2,1-4H3,(H,35,38);7-9,11-12,14-15,17-19,33H,5-6,10,13,16H2,1-4H3,(H,34,38);4-11,16-17,31H,12-15H2,1-3H3,(H,33,36)/b26-19-;2*26-20-;2*25-18-;23-16-
InChIKeyBACPJHIBYJELOW-VBTYIFOQSA-N
XLogP39.12
TPSA494.78 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms234
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003179.09
LogP ≤ 539.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one (CID 157284937) is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one is CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C.CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)N1CCN(C)CC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccnn4-c4ccccc4)cc32)c(C)c1C(=O)CCCN1CCCC1.
What is the InChIKey of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one?
The InChIKey is BACPJHIBYJELOW-VBTYIFOQSA-N. The full InChI is InChI=1S/C33H36N4O3.C32H33N5O2.C32H35N5O2.2C32H34N4O2S.C30H29N5O2S/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23;1-21-28(34-22(2)31(21)30(38)11-8-18-36-16-6-7-17-36)20-26-25-19-23(12-13-27(25)35-32(26)39)29-14-15-33-37(29)24-9-4-3-5-10-24;1-5-36(6-2)18-10-13-30(38)31-21(3)28(34-22(31)4)20-26-25-19-23(14-15-27(25)35-32(26)39)29-16-17-33-37(29)24-11-8-7-9-12-24;1-5-36(6-2)17-11-16-28(37)29-20(3)26(33-21(29)4)18-25-23-14-10-15-24(30(23)35-31(25)38)27-19-39-32(34-27)22-12-8-7-9-13-22;1-5-36(6-2)16-10-13-29(37)30-20(3)26(33-21(30)4)18-25-24-15-14-23(17-27(24)34-31(25)38)28-19-39-32(35-28)22-11-8-7-9-12-22;1-18-24(31-19(2)26(18)30(37)35-14-12-34(3)13-15-35)16-23-21-10-7-11-22(27(21)33-28(23)36)25-17-38-29(32-25)20-8-5-4-6-9-20/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39);3-5,9-10,12-15,19-20,34H,6-8,11,16-18H2,1-2H3,(H,35,39);7-9,11-12,14-17,19-20,34H,5-6,10,13,18H2,1-4H3,(H,35,39);7-10,12-15,18-19,33H,5-6,11,16-17H2,1-4H3,(H,35,38);7-9,11-12,14-15,17-19,33H,5-6,10,13,16H2,1-4H3,(H,34,38);4-11,16-17,31H,12-15H2,1-3H3,(H,33,36)/b26-19-;2*26-20-;2*25-18-;23-16-.
What are the key properties of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one?
(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one has a molecular weight of 3179.09 g/mol, XLogP of 39.12, 52 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenylpyrazol-3-yl)-1H-indol-2-one is sourced from PubChem (CID 157284937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).