1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione

C46H38N4O8 — CID 13261300

IUPAC1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione
SMILESCC(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)CCCCCCCCC(=O)N2/C(=C3\C(=O)c4ccccc4N3C(C)=O)C(=O)c3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C46H38N4O8/c1-27(51)47-33-21-13-9-17-29(33)43(55)39(47)41-45(57)31-19-11-15-23-35(31)49(41)37(53)25-7-5-3-4-6-8-26-38(54)50-36-24-16-12-20-32(36)46(58)42(50)40-44(56)30-18-10-14-22-34(30)48(40)28(2)52/h9-24H,3-8,25-26H2,1-2H3/b41-39+,42-40+
InChIKeyLPYRRPSEIXPUCV-LMXNTIJMSA-N
MW774.83 g/mol
LogP7.49
Rot. Bonds9

About 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione

1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione (PubChem CID 13261300) has the molecular formula C46H38N4O8 and a molecular weight of 774.83 g/mol. Its IUPAC name is 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione.

Molecular Properties

Compound Name1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione
PubChem CID13261300
Molecular FormulaC46H38N4O8
Molecular Weight774.83 g/mol
Exact Mass774.27
IUPAC Name1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione
SMILESCC(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)CCCCCCCCC(=O)N2/C(=C3\C(=O)c4ccccc4N3C(C)=O)C(=O)c3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C46H38N4O8/c1-27(51)47-33-21-13-9-17-29(33)43(55)39(47)41-45(57)31-19-11-15-23-35(31)49(41)37(53)25-7-5-3-4-6-8-26-38(54)50-36-24-16-12-20-32(36)46(58)42(50)40-44(56)30-18-10-14-22-34(30)48(40)28(2)52/h9-24H,3-8,25-26H2,1-2H3/b41-39+,42-40+
InChIKeyLPYRRPSEIXPUCV-LMXNTIJMSA-N
XLogP7.49
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione with MolForge

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Related Compounds

(2E)-1-(2-methylpropanoyl)-2-[1-(2-methylpropanoyl)-3-oxoindol-2-ylidene]indol-3-one
CID 12827722
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CID 139474090
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
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ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
1-tetradecanoyl-2,3-dihydroquinolin-4-one
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CID 2046238
6-[(5Z)-5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2046241
1-acetyl-3,4,5,6-tetrahydro-1-benzazonine-2,7-dione
CID 15650143
(2Z)-1-acetyl-2-(furan-2-ylmethylidene)indol-3-one
CID 20835396
11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10620594
1,14-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]tetradecane-1,14-dione
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Frequently Asked Questions

What is the IUPAC name of 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione?
The IUPAC name of 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione (CID 13261300) is 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione.
What is the SMILES notation for 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione?
The canonical SMILES for 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione is CC(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)CCCCCCCCC(=O)N2/C(=C3\C(=O)c4ccccc4N3C(C)=O)C(=O)c3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione?
The InChIKey is LPYRRPSEIXPUCV-LMXNTIJMSA-N. The full InChI is InChI=1S/C46H38N4O8/c1-27(51)47-33-21-13-9-17-29(33)43(55)39(47)41-45(57)31-19-11-15-23-35(31)49(41)37(53)25-7-5-3-4-6-8-26-38(54)50-36-24-16-12-20-32(36)46(58)42(50)40-44(56)30-18-10-14-22-34(30)48(40)28(2)52/h9-24H,3-8,25-26H2,1-2H3/b41-39+,42-40+.
What are the key properties of 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione?
1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione has a molecular weight of 774.83 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione is sourced from PubChem (CID 13261300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).