(2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one

C32H26N4O4+2 — CID 139422635

IUPAC(2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
SMILESCC[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](CC)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C32H26N4O4/c1-3-33-17-9-11-21(19-33)31(39)35-25-15-7-5-13-23(25)29(37)27(35)28-30(38)24-14-6-8-16-26(24)36(28)32(40)22-12-10-18-34(4-2)20-22/h5-20H,3-4H2,1-2H3/q+2/b28-27+
InChIKeyYTBQTZKQFGYLSY-BYYHNAKLSA-N
MW530.58 g/mol
LogP3.90
Rot. Bonds4

About (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one

(2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (PubChem CID 139422635) has the molecular formula C32H26N4O4+2 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
PubChem CID139422635
Molecular FormulaC32H26N4O4+2
Molecular Weight530.58 g/mol
Exact Mass530.19
IUPAC Name(2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
SMILESCC[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](CC)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C32H26N4O4/c1-3-33-17-9-11-21(19-33)31(39)35-25-15-7-5-13-23(25)29(37)27(35)28-30(38)24-14-6-8-16-26(24)36(28)32(40)22-12-10-18-34(4-2)20-22/h5-20H,3-4H2,1-2H3/q+2/b28-27+
InChIKeyYTBQTZKQFGYLSY-BYYHNAKLSA-N
XLogP3.90
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The IUPAC name of (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (CID 139422635) is (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.
What is the SMILES notation for (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The canonical SMILES for (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is CC[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](CC)c3)C(=O)c3ccccc32)c1.
What is the InChIKey of (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The InChIKey is YTBQTZKQFGYLSY-BYYHNAKLSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-3-33-17-9-11-21(19-33)31(39)35-25-15-7-5-13-23(25)29(37)27(35)28-30(38)24-14-6-8-16-26(24)36(28)32(40)22-12-10-18-34(4-2)20-22/h5-20H,3-4H2,1-2H3/q+2/b28-27+.
What are the key properties of (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
(2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one has a molecular weight of 530.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is sourced from PubChem (CID 139422635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).