(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one

C48H48Br4N4O4 — CID 159862799

IUPAC(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one
SMILESCCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21.O=C1N=c2cc(Br)ccc2=C1c1c(O)[nH]c2cc(Br)ccc12
InChIInChI=1S/C32H40Br2N2O2.C16H8Br2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2;17-7-1-3-9-11(5-7)19-15(21)13(9)14-10-4-2-8(18)6-12(10)20-16(14)22/h13-18,21-22H,5-12,19-20H2,1-4H3;1-6,19,21H/b30-29+;
InChIKeyPKNRMQWDFBIPQJ-BXGDTPBJSA-N
MW1064.55 g/mol
LogP12.01
Rot. Bonds13

About (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one

(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one (PubChem CID 159862799) has the molecular formula C48H48Br4N4O4 and a molecular weight of 1064.55 g/mol. Its IUPAC name is (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one
PubChem CID159862799
Molecular FormulaC48H48Br4N4O4
Molecular Weight1064.55 g/mol
Exact Mass1060.04
IUPAC Name(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one
SMILESCCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21.O=C1N=c2cc(Br)ccc2=C1c1c(O)[nH]c2cc(Br)ccc12
InChIInChI=1S/C32H40Br2N2O2.C16H8Br2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2;17-7-1-3-9-11(5-7)19-15(21)13(9)14-10-4-2-8(18)6-12(10)20-16(14)22/h13-18,21-22H,5-12,19-20H2,1-4H3;1-6,19,21H/b30-29+;
InChIKeyPKNRMQWDFBIPQJ-BXGDTPBJSA-N
XLogP12.01
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.55
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one with MolForge

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Related Compounds

CID 89197009
CID 89197009
(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
CID 90153625
(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one
CID 177397528
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
CID 123238591
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 176730904
6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione
CID 65010965
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
3,7-dibromo-10-(2-ethylhexyl)phenothiazine
CID 71356385
1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione
CID 158244463
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
CID 140963245

Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one?
The IUPAC name of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one (CID 159862799) is (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one.
What is the SMILES notation for (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one?
The canonical SMILES for (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one is CCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)c3cc(Br)ccc32)c2ccc(Br)cc21.O=C1N=c2cc(Br)ccc2=C1c1c(O)[nH]c2cc(Br)ccc12.
What is the InChIKey of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one?
The InChIKey is PKNRMQWDFBIPQJ-BXGDTPBJSA-N. The full InChI is InChI=1S/C32H40Br2N2O2.C16H8Br2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2;17-7-1-3-9-11(5-7)19-15(21)13(9)14-10-4-2-8(18)6-12(10)20-16(14)22/h13-18,21-22H,5-12,19-20H2,1-4H3;1-6,19,21H/b30-29+;.
What are the key properties of (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one?
(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one has a molecular weight of 1064.55 g/mol, XLogP of 12.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one is sourced from PubChem (CID 159862799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).