3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

C85H92Cl2FN11O14S2 — CID 173111423

IUPAC3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCCN(CC)CCNC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c(C)c1C(C)=O.CCN(CC)CCNC(=O)CCc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c(C)c1C(C)=O.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C32H36Cl2N4O5S.C28H25N3O6S.C25H31FN4O3/c1-5-38(6-2)15-14-35-30(40)13-11-22-29(36-19(3)31(22)20(4)39)17-24-23-16-21(10-12-28(23)37-32(24)41)44(42,43)18-25-26(33)8-7-9-27(25)34;32-25-7-3-5-22-27(25)18(9-11-26(33)34)23(29-22)15-20-19-14-17(8-10-21(19)30-28(20)35)38(36,37)31-13-12-16-4-1-2-6-24(16)31;1-5-30(6-2)12-11-27-23(32)10-8-18-22(28-15(3)24(18)16(4)31)14-20-19-13-17(26)7-9-21(19)29-25(20)33/h7-10,12,16-17,36H,5-6,11,13-15,18H2,1-4H3,(H,35,40)(H,37,41);1-2,4,6,8,10,14-15,29H,3,5,7,9,11-13H2,(H,30,35)(H,33,34);7,9,13-14,28H,5-6,8,10-12H2,1-4H3,(H,27,32)(H,29,33)/b24-17-;20-15-;
InChIKeyQKSTXEUHOMXIAW-INVFJTRQSA-N
MW1645.77 g/mol
LogP13.03
Rot. Bonds29

About 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 173111423) has the molecular formula C85H92Cl2FN11O14S2 and a molecular weight of 1645.77 g/mol. Its IUPAC name is 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
PubChem CID173111423
Molecular FormulaC85H92Cl2FN11O14S2
Molecular Weight1645.77 g/mol
Exact Mass1643.56
IUPAC Name3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCCN(CC)CCNC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c(C)c1C(C)=O.CCN(CC)CCNC(=O)CCc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c(C)c1C(C)=O.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C32H36Cl2N4O5S.C28H25N3O6S.C25H31FN4O3/c1-5-38(6-2)15-14-35-30(40)13-11-22-29(36-19(3)31(22)20(4)39)17-24-23-16-21(10-12-28(23)37-32(24)41)44(42,43)18-25-26(33)8-7-9-27(25)34;32-25-7-3-5-22-27(25)18(9-11-26(33)34)23(29-22)15-20-19-14-17(8-10-21(19)30-28(20)35)38(36,37)31-13-12-16-4-1-2-6-24(16)31;1-5-30(6-2)12-11-27-23(32)10-8-18-22(28-15(3)24(18)16(4)31)14-20-19-13-17(26)7-9-21(19)29-25(20)33/h7-10,12,16-17,36H,5-6,11,13-15,18H2,1-4H3,(H,35,40)(H,37,41);1-2,4,6,8,10,14-15,29H,3,5,7,9,11-13H2,(H,30,35)(H,33,34);7,9,13-14,28H,5-6,8,10-12H2,1-4H3,(H,27,32)(H,29,33)/b24-17-;20-15-;
InChIKeyQKSTXEUHOMXIAW-INVFJTRQSA-N
XLogP13.03
TPSA359.38 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.77
LogP ≤ 513.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanamide
CID 68789646
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]-N-[2-(diethylamino)ethyl]propanamide
CID 68789497
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791156
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 58779645
(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one
CID 46846839
5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one
CID 68791012
(3Z)-3-[[3-[3-(diethylamino)propyl]-6,6-dimethyl-1,4,5,7-tetrahydroindol-2-yl]methylidene]-5-(2,3-dihydroindol-1-ylsulfonyl)-1H-indol-2-one
CID 58779641
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789962
2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-5-methyl-1H-pyrrole-3-carboxamide
CID 72509264
3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one
CID 68789979
5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72509331
2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]acetamide
CID 72509205

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 173111423) is 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is CCN(CC)CCNC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c(C)c1C(C)=O.CCN(CC)CCNC(=O)CCc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c(C)c1C(C)=O.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The InChIKey is QKSTXEUHOMXIAW-INVFJTRQSA-N. The full InChI is InChI=1S/C32H36Cl2N4O5S.C28H25N3O6S.C25H31FN4O3/c1-5-38(6-2)15-14-35-30(40)13-11-22-29(36-19(3)31(22)20(4)39)17-24-23-16-21(10-12-28(23)37-32(24)41)44(42,43)18-25-26(33)8-7-9-27(25)34;32-25-7-3-5-22-27(25)18(9-11-26(33)34)23(29-22)15-20-19-14-17(8-10-21(19)30-28(20)35)38(36,37)31-13-12-16-4-1-2-6-24(16)31;1-5-30(6-2)12-11-27-23(32)10-8-18-22(28-15(3)24(18)16(4)31)14-20-19-13-17(26)7-9-21(19)29-25(20)33/h7-10,12,16-17,36H,5-6,11,13-15,18H2,1-4H3,(H,35,40)(H,37,41);1-2,4,6,8,10,14-15,29H,3,5,7,9,11-13H2,(H,30,35)(H,33,34);7,9,13-14,28H,5-6,8,10-12H2,1-4H3,(H,27,32)(H,29,33)/b24-17-;20-15-;.
What are the key properties of 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 1645.77 g/mol, XLogP of 13.03, 29 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[4-acetyl-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-1H-pyrrol-3-yl]-N-[2-(diethylamino)ethyl]propanamide;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 173111423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).