(3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol

C78H74ClF2N9O9 — CID 160525437

IUPAC(3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCCN(CC)CCOc1ccc(/N=C/c2c(O)[nH]c3cc(F)ccc23)cc1.Cc1cccc2[nH]c(O)c(/C=N/c3ccc(CCN4CCCCC4)cc3)c12.Nc1ccc2c(c1)/C(=C1\C(=O)Nc3ccc(Cl)cc31)OC2.O=C(O)CC1O/C(=C2/C(=O)Nc3cc(F)ccc32)c2ccccc21
InChIInChI=1S/C23H27N3O.C21H24FN3O2.C18H12FNO4.C16H11ClN2O2/c1-17-6-5-7-21-22(17)20(23(27)25-21)16-24-19-10-8-18(9-11-19)12-15-26-13-3-2-4-14-26;1-3-25(4-2)11-12-27-17-8-6-16(7-9-17)23-14-19-18-10-5-15(22)13-20(18)24-21(19)26;19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22;17-9-2-4-13-12(5-9)14(16(20)19-13)15-11-6-10(18)3-1-8(11)7-21-15/h5-11,16,25,27H,2-4,12-15H2,1H3;5-10,13-14,24,26H,3-4,11-12H2,1-2H3;1-7,14H,8H2,(H,20,23)(H,21,22);1-6H,7,18H2,(H,19,20)/b24-16+;23-14+;17-16+;15-14+
InChIKeyPLVCSESCOMBNEN-DOALKIFZSA-N
MW1354.95 g/mol
LogP15.91
Rot. Bonds15

About (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol

(3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 160525437) has the molecular formula C78H74ClF2N9O9 and a molecular weight of 1354.95 g/mol. Its IUPAC name is (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name(3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID160525437
Molecular FormulaC78H74ClF2N9O9
Molecular Weight1354.95 g/mol
Exact Mass1353.53
IUPAC Name(3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCCN(CC)CCOc1ccc(/N=C/c2c(O)[nH]c3cc(F)ccc23)cc1.Cc1cccc2[nH]c(O)c(/C=N/c3ccc(CCN4CCCCC4)cc3)c12.Nc1ccc2c(c1)/C(=C1\C(=O)Nc3ccc(Cl)cc31)OC2.O=C(O)CC1O/C(=C2/C(=O)Nc3cc(F)ccc32)c2ccccc21
InChIInChI=1S/C23H27N3O.C21H24FN3O2.C18H12FNO4.C16H11ClN2O2/c1-17-6-5-7-21-22(17)20(23(27)25-21)16-24-19-10-8-18(9-11-19)12-15-26-13-3-2-4-14-26;1-3-25(4-2)11-12-27-17-8-6-16(7-9-17)23-14-19-18-10-5-15(22)13-20(18)24-21(19)26;19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22;17-9-2-4-13-12(5-9)14(16(20)19-13)15-11-6-10(18)3-1-8(11)7-21-15/h5-11,16,25,27H,2-4,12-15H2,1H3;5-10,13-14,24,26H,3-4,11-12H2,1-2H3;1-7,14H,8H2,(H,20,23)(H,21,22);1-6H,7,18H2,(H,19,20)/b24-16+;23-14+;17-16+;15-14+
InChIKeyPLVCSESCOMBNEN-DOALKIFZSA-N
XLogP15.91
TPSA252.45 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.95
LogP ≤ 515.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol (CID 160525437) is (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol is CCN(CC)CCOc1ccc(/N=C/c2c(O)[nH]c3cc(F)ccc23)cc1.Cc1cccc2[nH]c(O)c(/C=N/c3ccc(CCN4CCCCC4)cc3)c12.Nc1ccc2c(c1)/C(=C1\C(=O)Nc3ccc(Cl)cc31)OC2.O=C(O)CC1O/C(=C2/C(=O)Nc3cc(F)ccc32)c2ccccc21.
What is the InChIKey of (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is PLVCSESCOMBNEN-DOALKIFZSA-N. The full InChI is InChI=1S/C23H27N3O.C21H24FN3O2.C18H12FNO4.C16H11ClN2O2/c1-17-6-5-7-21-22(17)20(23(27)25-21)16-24-19-10-8-18(9-11-19)12-15-26-13-3-2-4-14-26;1-3-25(4-2)11-12-27-17-8-6-16(7-9-17)23-14-19-18-10-5-15(22)13-20(18)24-21(19)26;19-9-5-6-12-13(7-9)20-18(23)16(12)17-11-4-2-1-3-10(11)14(24-17)8-15(21)22;17-9-2-4-13-12(5-9)14(16(20)19-13)15-11-6-10(18)3-1-8(11)7-21-15/h5-11,16,25,27H,2-4,12-15H2,1H3;5-10,13-14,24,26H,3-4,11-12H2,1-2H3;1-7,14H,8H2,(H,20,23)(H,21,22);1-6H,7,18H2,(H,19,20)/b24-16+;23-14+;17-16+;15-14+.
What are the key properties of (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol?
(3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 1354.95 g/mol, XLogP of 15.91, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(6-amino-3H-2-benzofuran-1-ylidene)-5-chloro-1H-indol-2-one;3-[[4-[2-(diethylamino)ethoxy]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol;2-[(3E)-3-(6-fluoro-2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]acetic acid;4-methyl-3-[[4-(2-piperidin-1-ylethyl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 160525437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).