bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)

C124H100N16O16+4 — CID 160598192

IUPACbis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)
SMILESC.C.C.C.CC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CC)C(=O)c2ccccc21.CC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CC)C(=O)c2ccccc21.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2ccccc21.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2ccccc21
InChIInChI=1S/2C32H26N4O4.2C28H16N4O4.4CH4/c2*1-3-33-19-11-9-17-25(33)31(39)35-23-15-7-5-13-21(23)29(37)27(35)28-30(38)22-14-6-8-16-24(22)36(28)32(40)26-18-10-12-20-34(26)4-2;2*33-25-17-9-1-3-13-21(17)31(27(35)19-11-5-7-15-29-19)23(25)24-26(34)18-10-2-4-14-22(18)32(24)28(36)20-12-6-8-16-30-20;;;;/h2*5-20H,3-4H2,1-2H3;2*1-16H;4*1H4/q2*+2;;;;;;/b2*28-27+;2*24-23+;;;;
InChIKeyZAHAYDBDQFHMOJ-VRNIFPOLSA-N
MW2070.26 g/mol
LogP18.49
Rot. Bonds12

About bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)

bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one) (PubChem CID 160598192) has the molecular formula C124H100N16O16+4 and a molecular weight of 2070.26 g/mol. Its IUPAC name is bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one).

Molecular Properties

Compound Namebis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)
PubChem CID160598192
Molecular FormulaC124H100N16O16+4
Molecular Weight2070.26 g/mol
Exact Mass2068.75
IUPAC Namebis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)
SMILESC.C.C.C.CC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CC)C(=O)c2ccccc21.CC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CC)C(=O)c2ccccc21.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2ccccc21.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2ccccc21
InChIInChI=1S/2C32H26N4O4.2C28H16N4O4.4CH4/c2*1-3-33-19-11-9-17-25(33)31(39)35-23-15-7-5-13-21(23)29(37)27(35)28-30(38)22-14-6-8-16-24(22)36(28)32(40)26-18-10-12-20-34(26)4-2;2*33-25-17-9-1-3-13-21(17)31(27(35)19-11-5-7-15-29-19)23(25)24-26(34)18-10-2-4-14-22(18)32(24)28(36)20-12-6-8-16-30-20;;;;/h2*5-20H,3-4H2,1-2H3;2*1-16H;4*1H4/q2*+2;;;;;;/b2*28-27+;2*24-23+;;;;
InChIKeyZAHAYDBDQFHMOJ-VRNIFPOLSA-N
XLogP18.49
TPSA366.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002070.26
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)?
The IUPAC name of bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one) (CID 160598192) is bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one).
What is the SMILES notation for bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)?
The canonical SMILES for bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one) is C.C.C.C.CC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CC)C(=O)c2ccccc21.CC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)c2cccc[n+]2CC)C(=O)c2ccccc21.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2ccccc21.O=C1/C(=C2/C(=O)c3ccccc3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2ccccc21.
What is the InChIKey of bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)?
The InChIKey is ZAHAYDBDQFHMOJ-VRNIFPOLSA-N. The full InChI is InChI=1S/2C32H26N4O4.2C28H16N4O4.4CH4/c2*1-3-33-19-11-9-17-25(33)31(39)35-23-15-7-5-13-21(23)29(37)27(35)28-30(38)22-14-6-8-16-24(22)36(28)32(40)26-18-10-12-20-34(26)4-2;2*33-25-17-9-1-3-13-21(17)31(27(35)19-11-5-7-15-29-19)23(25)24-26(34)18-10-2-4-14-22(18)32(24)28(36)20-12-6-8-16-30-20;;;;/h2*5-20H,3-4H2,1-2H3;2*1-16H;4*1H4/q2*+2;;;;;;/b2*28-27+;2*24-23+;;;;.
What are the key properties of bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one)?
bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one) has a molecular weight of 2070.26 g/mol, XLogP of 18.49, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);methane;bis((2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one) is sourced from PubChem (CID 160598192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).