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

C30H22N4O4+2 — CID 73181541

IUPAC1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
SMILESC[n+]1cccc(C(=O)N2C(=C3C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C30H22N4O4/c1-31-15-7-9-19(17-31)29(37)33-23-13-5-3-11-21(23)27(35)25(33)26-28(36)22-12-4-6-14-24(22)34(26)30(38)20-10-8-16-32(2)18-20/h3-18H,1-2H3/q+2
InChIKeyHSMFQZXKQLIJDZ-UHFFFAOYSA-N
MW502.53 g/mol
LogP2.93
Rot. Bonds2

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

1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (PubChem CID 73181541) has the molecular formula C30H22N4O4+2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
PubChem CID73181541
Molecular FormulaC30H22N4O4+2
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Name1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
SMILESC[n+]1cccc(C(=O)N2C(=C3C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C30H22N4O4/c1-31-15-7-9-19(17-31)29(37)33-23-13-5-3-11-21(23)27(35)25(33)26-28(36)22-12-4-6-14-24(22)34(26)30(38)20-10-8-16-32(2)18-20/h3-18H,1-2H3/q+2
InChIKeyHSMFQZXKQLIJDZ-UHFFFAOYSA-N
XLogP2.93
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.93
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 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The IUPAC name of 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (CID 73181541) is 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The canonical SMILES for 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is C[n+]1cccc(C(=O)N2C(=C3C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.
What is the InChIKey of 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The InChIKey is HSMFQZXKQLIJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O4/c1-31-15-7-9-19(17-31)29(37)33-23-13-5-3-11-21(23)27(35)25(33)26-28(36)22-12-4-6-14-24(22)34(26)30(38)20-10-8-16-32(2)18-20/h3-18H,1-2H3/q+2.
What are the key properties of 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one has a molecular weight of 502.53 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is sourced from PubChem (CID 73181541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).