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

C46H32N6O6+2 — CID 159041132

IUPAC2-(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
SMILESC[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21
InChIInChI=1S/C30H22N4O4.C16H10N2O2/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;19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h3-18H,1-2H3;1-8,17,19H/q+2;/b26-25+;
InChIKeySUHJOUOUTUMFNQ-BTKVJIOYSA-N
MW764.80 g/mol
LogP6.12
Rot. Bonds3

About 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

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 (PubChem CID 159041132) has the molecular formula C46H32N6O6+2 and a molecular weight of 764.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159041132
Molecular FormulaC46H32N6O6+2
Molecular Weight764.80 g/mol
Exact Mass764.24
IUPAC Name2-(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
SMILESC[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21
InChIInChI=1S/C30H22N4O4.C16H10N2O2/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;19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h3-18H,1-2H3;1-8,17,19H/q+2;/b26-25+;
InChIKeySUHJOUOUTUMFNQ-BTKVJIOYSA-N
XLogP6.12
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.80
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1cccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccc[n+](C)c3)C(=O)c3ccccc32)c1.O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is SUHJOUOUTUMFNQ-BTKVJIOYSA-N. The full InChI is InChI=1S/C30H22N4O4.C16H10N2O2/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;19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h3-18H,1-2H3;1-8,17,19H/q+2;/b26-25+;.
What are the key properties of 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?
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 has a molecular weight of 764.80 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159041132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).