2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)

C88H62N12O12+6 — CID 159267308

IUPAC2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)
SMILESC[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.O=C1C(c2c(O)c3ccccc3n2C(=O)c2ccncc2)=[N+](C(=O)c2cc[nH+]cc2)c2ccccc21
InChIInChI=1S/2C30H22N4O4.C28H16N4O4/c2*1-31-15-11-19(12-16-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)26-28(36)22-8-4-6-10-24(22)34(26)30(38)20-13-17-32(2)18-14-20;33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h2*3-18H,1-2H3;1-16H/q2*+2;/p+2/b2*26-25+;
InChIKeyKXGQCXPODKISOC-PUUPLGBVSA-P
MW1479.54 g/mol
LogP9.28
Rot. Bonds7

About 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)

2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one) (PubChem CID 159267308) has the molecular formula C88H62N12O12+6 and a molecular weight of 1479.54 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one).

Molecular Properties

Compound Name2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)
PubChem CID159267308
Molecular FormulaC88H62N12O12+6
Molecular Weight1479.54 g/mol
Exact Mass1478.46
IUPAC Name2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)
SMILESC[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.O=C1C(c2c(O)c3ccccc3n2C(=O)c2ccncc2)=[N+](C(=O)c2cc[nH+]cc2)c2ccccc21
InChIInChI=1S/2C30H22N4O4.C28H16N4O4/c2*1-31-15-11-19(12-16-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)26-28(36)22-8-4-6-10-24(22)34(26)30(38)20-13-17-32(2)18-14-20;33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h2*3-18H,1-2H3;1-16H/q2*+2;/p+2/b2*26-25+;
InChIKeyKXGQCXPODKISOC-PUUPLGBVSA-P
XLogP9.28
TPSA271.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.54
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one) with MolForge

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Related Compounds

2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridine-4-carbonyl)indol-1-ium-3-one
CID 142611411
(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
CID 139422594
(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide
CID 162310457
2-(3-hydroxy-1H-indol-2-yl)indol-3-one;(2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
CID 159041132
2-(pyridine-4-carbonyl)isoindole-1,3-dione
CID 156600138
2-[3-hydroxy-1-(pyridin-1-ium-2-carbonyl)indol-2-yl]indol-3-one
CID 152989746
1-(4-chlorobenzoyl)indole-2,3-dione
CID 13040311
(2E)-1-(2-methylpropanoyl)-2-[1-(2-methylpropanoyl)-3-oxoindol-2-ylidene]indol-3-one
CID 12827722
1,10-bis[(2E)-2-(1-acetyl-3-oxoindol-2-ylidene)-3-oxoindol-1-yl]decane-1,10-dione
CID 13261300
[2-hydroxy-3-(pyridin-4-ylmethyldiazenyl)indol-1-yl]-phenylmethanone
CID 137243368
N-(1-acetyl-2-hydroxyindol-3-yl)iminopyridine-4-carboxamide
CID 3851869
[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone
CID 70257091

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)?
The IUPAC name of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one) (CID 159267308) is 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one).
What is the SMILES notation for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)?
The canonical SMILES for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one) is C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.O=C1C(c2c(O)c3ccccc3n2C(=O)c2ccncc2)=[N+](C(=O)c2cc[nH+]cc2)c2ccccc21.
What is the InChIKey of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)?
The InChIKey is KXGQCXPODKISOC-PUUPLGBVSA-P. The full InChI is InChI=1S/2C30H22N4O4.C28H16N4O4/c2*1-31-15-11-19(12-16-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)26-28(36)22-8-4-6-10-24(22)34(26)30(38)20-13-17-32(2)18-14-20;33-25-19-5-1-3-7-21(19)31(27(35)17-9-13-29-14-10-17)23(25)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-11-15-30-16-12-18/h2*3-18H,1-2H3;1-16H/q2*+2;/p+2/b2*26-25+;.
What are the key properties of 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)?
2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one) has a molecular weight of 1479.54 g/mol, XLogP of 9.28, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-(pyridine-4-carbonyl)indol-2-yl]-1-(pyridin-1-ium-4-carbonyl)indol-1-ium-3-one;bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one) is sourced from PubChem (CID 159267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).