(3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one

C87H85N15O7 — CID 158060245

IUPAC(3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one
SMILESCN1C(=O)/C(=C\c2ccc[nH]2)c2c(-c3cccc(N)c3)cccc21.Cc1cc[nH]c1/C=C1\C(=O)N(C)c2ccc([N+](=O)[O-])c(C#CC(O)c3ccc(CCCCCN(C)C)cc3)c21.Cc1cc[nH]c1/C=C1\C(=O)N(C)c2ccc3nc(C)c(C)nc3c21.Cc1nc2c3c(ccc2[nH]1)N(C)C(=O)/C3=C\c1[nH]ccc1C
InChIInChI=1S/C31H34N4O4.C20H17N3O.C19H18N4O.C17H16N4O/c1-21-17-18-32-26(21)20-25-30-24(27(35(38)39)14-15-28(30)34(4)31(25)37)13-16-29(36)23-11-9-22(10-12-23)8-6-5-7-19-33(2)3;1-23-18-9-3-8-16(13-5-2-6-14(21)11-13)19(18)17(20(23)24)12-15-7-4-10-22-15;1-10-7-8-20-15(10)9-13-17-16(23(4)19(13)24)6-5-14-18(17)22-12(3)11(2)21-14;1-9-6-7-18-13(9)8-11-15-14(21(3)17(11)22)5-4-12-16(15)20-10(2)19-12/h9-12,14-15,17-18,20,29,32,36H,5-8,19H2,1-4H3;2-12,22H,21H2,1H3;5-9,20H,1-4H3;4-8,18H,1-3H3,(H,19,20)/b25-20-;17-12-;13-9-;11-8-
InChIKeyFKNZABMUTAYUSD-XZBSKKKVSA-N
MW1452.73 g/mol
LogP15.31
Rot. Bonds13

About (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one

(3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one (PubChem CID 158060245) has the molecular formula C87H85N15O7 and a molecular weight of 1452.73 g/mol. Its IUPAC name is (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one.

Molecular Properties

Compound Name(3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one
PubChem CID158060245
Molecular FormulaC87H85N15O7
Molecular Weight1452.73 g/mol
Exact Mass1451.68
IUPAC Name(3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one
SMILESCN1C(=O)/C(=C\c2ccc[nH]2)c2c(-c3cccc(N)c3)cccc21.Cc1cc[nH]c1/C=C1\C(=O)N(C)c2ccc([N+](=O)[O-])c(C#CC(O)c3ccc(CCCCCN(C)C)cc3)c21.Cc1cc[nH]c1/C=C1\C(=O)N(C)c2ccc3nc(C)c(C)nc3c21.Cc1nc2c3c(ccc2[nH]1)N(C)C(=O)/C3=C\c1[nH]ccc1C
InChIInChI=1S/C31H34N4O4.C20H17N3O.C19H18N4O.C17H16N4O/c1-21-17-18-32-26(21)20-25-30-24(27(35(38)39)14-15-28(30)34(4)31(25)37)13-16-29(36)23-11-9-22(10-12-23)8-6-5-7-19-33(2)3;1-23-18-9-3-8-16(13-5-2-6-14(21)11-13)19(18)17(20(23)24)12-15-7-4-10-22-15;1-10-7-8-20-15(10)9-13-17-16(23(4)19(13)24)6-5-14-18(17)22-12(3)11(2)21-14;1-9-6-7-18-13(9)8-11-15-14(21(3)17(11)22)5-4-12-16(15)20-10(2)19-12/h9-12,14-15,17-18,20,29,32,36H,5-8,19H2,1-4H3;2-12,22H,21H2,1H3;5-9,20H,1-4H3;4-8,18H,1-3H3,(H,19,20)/b25-20-;17-12-;13-9-;11-8-
InChIKeyFKNZABMUTAYUSD-XZBSKKKVSA-N
XLogP15.31
TPSA291.49 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001452.73
LogP ≤ 515.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one with MolForge

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Related Compounds

2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-N-(2-hydroxy-2-quinolin-4-ylethyl)-3-methylbenzimidazole-5-carboxamide
CID 18537952
4-(1-cyclohexylbenzimidazol-5-yl)-N-[[(3S)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-4-nitro-1H-benzimidazol-5-yl]pyrrolidin-3-yl]-hydroxymethyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 136999857
3-(2-acetyl-6-imidazol-1-ylcarbazol-9-yl)propanamide;4-[2-acetyl-7-(imidazol-1-ylmethyl)carbazol-9-yl]-3-nitrobenzamide;3-[2-acetyl-7-(imidazol-1-ylmethyl)carbazol-9-yl]propanamide;1-[7-(hydroxymethyl)-9H-carbazol-2-yl]ethanone;3-[6-imidazol-1-yl-2-(3-oxobutyl)carbazol-9-yl]propanamide
CID 161336915

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one?
The IUPAC name of (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one (CID 158060245) is (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one.
What is the SMILES notation for (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one?
The canonical SMILES for (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one is CN1C(=O)/C(=C\c2ccc[nH]2)c2c(-c3cccc(N)c3)cccc21.Cc1cc[nH]c1/C=C1\C(=O)N(C)c2ccc([N+](=O)[O-])c(C#CC(O)c3ccc(CCCCCN(C)C)cc3)c21.Cc1cc[nH]c1/C=C1\C(=O)N(C)c2ccc3nc(C)c(C)nc3c21.Cc1nc2c3c(ccc2[nH]1)N(C)C(=O)/C3=C\c1[nH]ccc1C.
What is the InChIKey of (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one?
The InChIKey is FKNZABMUTAYUSD-XZBSKKKVSA-N. The full InChI is InChI=1S/C31H34N4O4.C20H17N3O.C19H18N4O.C17H16N4O/c1-21-17-18-32-26(21)20-25-30-24(27(35(38)39)14-15-28(30)34(4)31(25)37)13-16-29(36)23-11-9-22(10-12-23)8-6-5-7-19-33(2)3;1-23-18-9-3-8-16(13-5-2-6-14(21)11-13)19(18)17(20(23)24)12-15-7-4-10-22-15;1-10-7-8-20-15(10)9-13-17-16(23(4)19(13)24)6-5-14-18(17)22-12(3)11(2)21-14;1-9-6-7-18-13(9)8-11-15-14(21(3)17(11)22)5-4-12-16(15)20-10(2)19-12/h9-12,14-15,17-18,20,29,32,36H,5-8,19H2,1-4H3;2-12,22H,21H2,1H3;5-9,20H,1-4H3;4-8,18H,1-3H3,(H,19,20)/b25-20-;17-12-;13-9-;11-8-.
What are the key properties of (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one?
(3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one has a molecular weight of 1452.73 g/mol, XLogP of 15.31, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(3-aminophenyl)-1-methyl-3-(1H-pyrrol-2-ylmethylidene)indol-2-one;(3Z)-4-[3-[4-[5-(dimethylamino)pentyl]phenyl]-3-hydroxyprop-1-ynyl]-1-methyl-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one;(8Z)-2,6-dimethyl-8-[(3-methyl-1H-pyrrol-2-yl)methylidene]-3H-pyrrolo[3,2-e]benzimidazol-7-one;(9Z)-2,3,7-trimethyl-9-[(3-methyl-1H-pyrrol-2-yl)methylidene]pyrrolo[3,2-f]quinoxalin-8-one is sourced from PubChem (CID 158060245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).