(3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C77H86F4N12O11 — CID 161210448

IUPAC(3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O.O=C1Cc2cc(F)ccc2N1
InChIInChI=1S/C22H27FN4O2.C17H15FN2O2.C16H13FN2O3.C8H6FNO.C8H9NO3.C6H16N2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-8-15(19-9(2)16(8)10(3)21)7-13-12-6-11(18)4-5-14(12)20-17(13)22;1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20;9-6-1-2-7-5(3-6)4-8(11)10-7;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);4-7,19H,1-3H3,(H,20,22);3-6,18H,1-2H3,(H,19,20)(H,21,22);1-3H,4H2,(H,10,11);3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b17-12-;13-7-;11-6-;;;
InChIKeyUWDWYNVIEHAWNY-KEWZPTRLSA-N
MW1431.60 g/mol
LogP12.51
Rot. Bonds17

About (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

(3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 161210448) has the molecular formula C77H86F4N12O11 and a molecular weight of 1431.60 g/mol. Its IUPAC name is (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID161210448
Molecular FormulaC77H86F4N12O11
Molecular Weight1431.60 g/mol
Exact Mass1430.65
IUPAC Name(3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O.O=C1Cc2cc(F)ccc2N1
InChIInChI=1S/C22H27FN4O2.C17H15FN2O2.C16H13FN2O3.C8H6FNO.C8H9NO3.C6H16N2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-8-15(19-9(2)16(8)10(3)21)7-13-12-6-11(18)4-5-14(12)20-17(13)22;1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20;9-6-1-2-7-5(3-6)4-8(11)10-7;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);4-7,19H,1-3H3,(H,20,22);3-6,18H,1-2H3,(H,19,20)(H,21,22);1-3H,4H2,(H,10,11);3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b17-12-;13-7-;11-6-;;;
InChIKeyUWDWYNVIEHAWNY-KEWZPTRLSA-N
XLogP12.51
TPSA349.90 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001431.60
LogP ≤ 512.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 161210448) is (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is CC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CCN(CC)CCN.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O.Cc1[nH]c(C=O)c(C)c1C(=O)O.O=C1Cc2cc(F)ccc2N1.
What is the InChIKey of (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is UWDWYNVIEHAWNY-KEWZPTRLSA-N. The full InChI is InChI=1S/C22H27FN4O2.C17H15FN2O2.C16H13FN2O3.C8H6FNO.C8H9NO3.C6H16N2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-8-15(19-9(2)16(8)10(3)21)7-13-12-6-11(18)4-5-14(12)20-17(13)22;1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20;9-6-1-2-7-5(3-6)4-8(11)10-7;1-4-6(3-10)9-5(2)7(4)8(11)12;1-3-8(4-2)6-5-7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);4-7,19H,1-3H3,(H,20,22);3-6,18H,1-2H3,(H,19,20)(H,21,22);1-3H,4H2,(H,10,11);3,9H,1-2H3,(H,11,12);3-7H2,1-2H3/b17-12-;13-7-;11-6-;;;.
What are the key properties of (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
(3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 1431.60 g/mol, XLogP of 12.51, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N',N'-diethylethane-1,2-diamine;5-fluoro-1,3-dihydroindol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 161210448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).