5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane

C91H107N15O13 — CID 157478192

IUPAC5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane
SMILESC1CCOC1.CN(C)c1ccc(N=C=O)cc1.CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)C(=O)CO3)cc1.COc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3C1=O)c(C)n2CCN1CCN(C)CC1.COc1ccc2c(c1)c(C=O)c(C)n2CCN1CCN(C)CC1.Nc1ccc2c(c1)C(=O)CO2
InChIInChI=1S/C35H40N6O4.C18H25N3O2.C17H17N3O3.C9H10N2O.C8H7NO2.C4H8O/c1-23-28(29-21-27(44-5)11-12-31(29)41(23)19-18-40-16-14-39(4)15-17-40)22-33-34(42)30-20-25(8-13-32(30)45-33)37-35(43)36-24-6-9-26(10-7-24)38(2)3;1-14-17(13-22)16-12-15(23-3)4-5-18(16)21(14)11-10-20-8-6-19(2)7-9-20;1-20(2)13-6-3-11(4-7-13)18-17(22)19-12-5-8-16-14(9-12)15(21)10-23-16;1-11(2)9-5-3-8(4-6-9)10-7-12;9-5-1-2-8-6(3-5)7(10)4-11-8;1-2-4-5-3-1/h6-13,20-22H,14-19H2,1-5H3,(H2,36,37,43);4-5,12-13H,6-11H2,1-3H3;3-9H,10H2,1-2H3,(H2,18,19,22);3-6H,1-2H3;1-3H,4,9H2;1-4H2/b33-22-;;;;;
InChIKeyBVVPGIJBXFGABW-WOXDZQASSA-N
MW1618.95 g/mol
LogP13.88
Rot. Bonds18

About 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane

5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane (PubChem CID 157478192) has the molecular formula C91H107N15O13 and a molecular weight of 1618.95 g/mol. Its IUPAC name is 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane.

Molecular Properties

Compound Name5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane
PubChem CID157478192
Molecular FormulaC91H107N15O13
Molecular Weight1618.95 g/mol
Exact Mass1617.82
IUPAC Name5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane
SMILESC1CCOC1.CN(C)c1ccc(N=C=O)cc1.CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)C(=O)CO3)cc1.COc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3C1=O)c(C)n2CCN1CCN(C)CC1.COc1ccc2c(c1)c(C=O)c(C)n2CCN1CCN(C)CC1.Nc1ccc2c(c1)C(=O)CO2
InChIInChI=1S/C35H40N6O4.C18H25N3O2.C17H17N3O3.C9H10N2O.C8H7NO2.C4H8O/c1-23-28(29-21-27(44-5)11-12-31(29)41(23)19-18-40-16-14-39(4)15-17-40)22-33-34(42)30-20-25(8-13-32(30)45-33)37-35(43)36-24-6-9-26(10-7-24)38(2)3;1-14-17(13-22)16-12-15(23-3)4-5-18(16)21(14)11-10-20-8-6-19(2)7-9-20;1-20(2)13-6-3-11(4-7-13)18-17(22)19-12-5-8-16-14(9-12)15(21)10-23-16;1-11(2)9-5-3-8(4-6-9)10-7-12;9-5-1-2-8-6(3-5)7(10)4-11-8;1-2-4-5-3-1/h6-13,20-22H,14-19H2,1-5H3,(H2,36,37,43);4-5,12-13H,6-11H2,1-3H3;3-9H,10H2,1-2H3,(H2,18,19,22);3-6H,1-2H3;1-3H,4,9H2;1-4H2/b33-22-;;;;;
InChIKeyBVVPGIJBXFGABW-WOXDZQASSA-N
XLogP13.88
TPSA293.91 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.95
LogP ≤ 513.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane with MolForge

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Related Compounds

1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 69002087
1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028197
1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028199
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 44554058
1-[(2Z)-2-[[2-cyclopentyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
CID 58004738
1-[2-[[2-cyclopentyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
CID 67028367
3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide
CID 58004610
6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-7-methyl-1-benzofuran-3-one
CID 67027800
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003831
[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028389
1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 69002090
(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69002823

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane?
The IUPAC name of 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane (CID 157478192) is 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane.
What is the SMILES notation for 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane?
The canonical SMILES for 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane is C1CCOC1.CN(C)c1ccc(N=C=O)cc1.CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)C(=O)CO3)cc1.COc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3C1=O)c(C)n2CCN1CCN(C)CC1.COc1ccc2c(c1)c(C=O)c(C)n2CCN1CCN(C)CC1.Nc1ccc2c(c1)C(=O)CO2.
What is the InChIKey of 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane?
The InChIKey is BVVPGIJBXFGABW-WOXDZQASSA-N. The full InChI is InChI=1S/C35H40N6O4.C18H25N3O2.C17H17N3O3.C9H10N2O.C8H7NO2.C4H8O/c1-23-28(29-21-27(44-5)11-12-31(29)41(23)19-18-40-16-14-39(4)15-17-40)22-33-34(42)30-20-25(8-13-32(30)45-33)37-35(43)36-24-6-9-26(10-7-24)38(2)3;1-14-17(13-22)16-12-15(23-3)4-5-18(16)21(14)11-10-20-8-6-19(2)7-9-20;1-20(2)13-6-3-11(4-7-13)18-17(22)19-12-5-8-16-14(9-12)15(21)10-23-16;1-11(2)9-5-3-8(4-6-9)10-7-12;9-5-1-2-8-6(3-5)7(10)4-11-8;1-2-4-5-3-1/h6-13,20-22H,14-19H2,1-5H3,(H2,36,37,43);4-5,12-13H,6-11H2,1-3H3;3-9H,10H2,1-2H3,(H2,18,19,22);3-6H,1-2H3;1-3H,4,9H2;1-4H2/b33-22-;;;;;.
What are the key properties of 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane?
5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane has a molecular weight of 1618.95 g/mol, XLogP of 13.88, 18 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzofuran-3-one;1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea;1-[4-(dimethylamino)phenyl]-3-(3-oxo-1-benzofuran-5-yl)urea;4-isocyanato-N,N-dimethylaniline;5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde;oxolane is sourced from PubChem (CID 157478192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).